37-[2-(2-{6-amino-2-[2-(2-{2-[(1-{2-[2-(2-{[1-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}propanamido)-3-carbamoylpropanamido]-3-hydroxypropanamido}-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}propanamido)-4-(methylsulfanyl)butanamido]propanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamidopentanamido}-4-carboxybutanamido)-5-carbamimidamidopentanamido]hexanamido}propanamido)acetamido]-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid

• ChemBase ID: 103830
• Molecular Formular: C146H216N42O41S3
• Molecular Mass: 3311.72904
• Monoisotopic Mass: 3309.52702754
• SMILES: NCCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NCC(=O)NC1CSSCC(NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC1=O)Cc1c[nH]c2ccccc12)C(C)O)C(C)O)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NCC(=O)NC1CSSCC(NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CC(=O)N)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCCN)C(O)C)C(O)C)C(=O)O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)CO)C)CC(=O)N)CO)CC(=O)N)C)CCSC)C)CCCNC(=N)N)CCC(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C146H216N42O41S3/c1-74(117(201)161-68-113(198)166-106-72-231-232-73-107(144(228)229)184-136(220)105(71-191)183-141(225)116(79(6)193)186-133(217)98(62-82-33-15-10-16-34-82)179-140(224)115(78(5)192)185-127(211)91(39-21-24-53-149)170-130(214)99(63-84-67-160-88-36-18-17-35-86(84)88)177-129(213)97(61-81-31-13-9-14-32-81)175-128(212)96(60-80-29-11-8-12-30-80)176-131(215)101(65-111(152)196)178-125(209)90(171-137(106)221)38-20-23-52-148)162-121(205)89(37-19-22-51-147)168-123(207)92(40-25-54-158-145(154)155)169-126(210)94(48-49-114(199)200)172-124(208)93(41-26-55-159-146(156)157)173-139(223)109-43-27-56-187(109)142(226)77(4)165-122(206)95(50-58-230-7)167-118(202)76(3)164-138(222)108-42-28-57-188(108)143(227)102(66-112(153)197)180-135(219)104(70-190)182-132(216)100(64-110(151)195)174-119(203)75(2)163-134(218)103(69-189)181-120(204)87(150)59-83-44-46-85(194)47-45-83/h8-18,29-36,44-47,67,74-79,87,89-109,115-116,160,189-194H,19-28,37-43,48-66,68-73,147-150H2,1-7H3,(H2,151,195)(H2,152,196)(H2,153,197)(H,161,201)(H,162,205)(H,163,218)(H,164,222)(H,165,206)(H,166,198)(H,167,202)(H,168,207)(H,169,210)(H,170,214)(H,171,221)(H,172,208)(H,173,223)(H,174,203)(H,175,212)(H,176,215)(H,177,213)(H,178,209)(H,179,224)(H,180,219)(H,181,204)(H,182,216)(H,183,225)(H,184,220)(H,185,211)(H,186,217)(H,199,200)(H,228,229)(H4,154,155,158)(H4,156,157,159)
• InChIKey: ZIWSGMLADZIGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 37-[2-(2-{6-amino-2-[2-(2-{2-[(1-{2-[2-(2-{[1-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}propanamido)-3-carbamoylpropanamido]-3-hydroxypropanamido}-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}propanamido)-4-(methylsulfanyl)butanamido]propanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamidopentanamido}-4-carboxybutanamido)-5-carbamimidamidopentanamido]hexanamido}propanamido)acetamido]-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
• IUPAC Traditional name: 37-[2-(2-{6-amino-2-[2-(2-{2-[(1-{2-[2-(2-{[1-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}propanamido)-3-carbamoylpropanamido]-3-hydroxypropanamido}-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}propanamido)-4-(methylsulfanyl)butanamido]propanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamidopentanamido}-4-carboxybutanamido)-5-carbamimidamidopentanamido]hexanamido}propanamido)acetamido]-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
• Synonyms: Tyr-Ser-Ala-Asn-Ser-Asn-Pro-Ala-Met-Ala-Pro-Arg-Glu-Arg-Lys-Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys; Tyr-SOMATOSTATIN-28; Tyr-Somatostatin 28

Database IDs

• CAS Number: 86649-84-5
• MDL Number: MFCD00076773
• PubChem SID: 162103135; 24899693
• PubChem CID: 16132688

CALCULATED PROPERTIES

• Acid pKa: 2.8075979
• H Acceptors: 51
• H Donor: 48
• LogD (pH = 5.5): -32.968857
• LogD (pH = 7.4): -30.024723
• Log P: -22.00352
• Molar Refractivity: 852.5446 cm^3
• Polarizability: 326.2469 Å^3
• Polar Surface Area: 1366.14 Å^2
• Rotatable Bonds: 80
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)

DETAILS

MP Biomedicals - 02153000

Contains disulfide bond between Cys17 and Cys28.

Sigma Aldrich - S6260

Amino Acid Sequence
Tyr-Ser-Ala-Asn-Ser-Asn-Pro-Ala-Met-Ala-Pro-Arg-Glu-Arg-Lys-Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys [Disulfide Bridge: 17-28]