1-(2-{2-[6-amino-2-(2-{[1-(2-{2-[6-amino-2-(6-amino-2-{2-[2-({1-[6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-4-(methylsulfanyl)butanamido)-4-carboxybutanamido]-3-(1H-imidazol-4-yl)propanamido}-3-phenylpropanamido)-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido}acetamido)hexanoyl]pyrrolidin-2-yl}formamido)-3-methylbutanamido]acetamido}hexanamido)hexanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)hexanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 103736
• Molecular Formular: C136H210N40O31S
• Molecular Mass: 2933.437
• Monoisotopic Mass: 2931.58064114
• SMILES: CSCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)O)Cc1ccc(cc1)O)C(C)C)CCCCN)C(C)C)CCCNC(=N)N)CCCNC(=N)N)CCCCN)CCCCN)C(C)C)NC(=O)CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)N)Cc1ccc(cc1)O)CO)CCSC)CCC(=O)O)Cc1c[nH]cn1)Cc1ccccc1)CCCNC(=N)N
• InChI: InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)
• InChIKey: ZOEFCCMDUURGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[6-amino-2-(2-{[1-(2-{2-[6-amino-2-(6-amino-2-{2-[2-({1-[6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-4-(methylsulfanyl)butanamido)-4-carboxybutanamido]-3-(1H-imidazol-4-yl)propanamido}-3-phenylpropanamido)-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido}acetamido)hexanoyl]pyrrolidin-2-yl}formamido)-3-methylbutanamido]acetamido}hexanamido)hexanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)hexanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-{2-[6-amino-2-(2-{[1-(2-{2-[6-amino-2-(6-amino-2-{2-[2-({1-[6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-4-(methylsulfanyl)butanamido)-4-carboxybutanamido]-3-(1H-imidazol-4-yl)propanamido}-3-phenylpropanamido)-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido}acetamido)hexanoyl]pyrrolidin-2-yl}formamido)-3-methylbutanamido]acetamido}hexanamido)hexanamido]-5-carbamimidamidopentanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)hexanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val-Gly-Lys-Lys-Arg-Arg-Pro-Val-Lys-Val-Tyr-Pro; ADRENOCORTICOTROPIC HORMONE, Fragment 1-24

Database IDs

• CAS Number: 16960-16-0
• EC Number: 241-031-1
• PubChem SID: 162091378
• PubChem CID: 16162116

CALCULATED PROPERTIES

• Acid pKa: 3.035437
• H Acceptors: 46
• H Donor: 42
• LogD (pH = 5.5): -24.727438
• LogD (pH = 7.4): -23.452248
• Log P: -13.72701
• Molar Refractivity: 790.4168 cm^3
• Polarizability: 297.15936 Å^3
• Polar Surface Area: 1158.72 Å^2
• Rotatable Bonds: 93
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: GM7915000

Product Information

• Purity: 90-95%

DETAILS

MP Biomedicals - 02152718

Source/Species: Human
Purity: 90-95%