4-[(5-amino-1-{[1-({1-[(carboxymethyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentyl)carbamoyl]-4-{2-[2-(2-{2-[2-(2-{2-[2-(2-{6-amino-2-[6-amino-2-(2-{[1-(2-{2-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-carboxypropanamido]propanamido}acetamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)hexanamido]hexanamido}-4-carboxybutanamido)-3-carboxypropanamido]-3-carbamoylpropanamido}-3-methylbutanamido)-4-methylpentanamido]-3-methylbutanamido}-4-carboxybutanamido)-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido}butanoic acid

• ChemBase ID: 133652
• Molecular Formular: C117H199N41O41
• Molecular Mass: 2836.08206
• Monoisotopic Mass: 2834.47471499
• SMILES: CC(C)CC(C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)CC(C)C)CO)CCCCN)CCC(=O)O)Cc1cnc[nH]1)CO)CCC(=O)O)C(C)C)CC(C)C)C(C)C)CC(=O)N)CC(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CCCNC(=N)N)N)CC(=O)O)C)CO)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCCCN
• InChI: InChI=1S/C117H199N41O41/c1-55(2)42-71(94(179)135-50-89(175)176)149-109(194)78(52-160)154-98(183)64(23-12-15-37-120)141-99(184)67(28-32-84(165)166)143-104(189)73(44-60-48-130-54-136-60)150-110(195)79(53-161)155-102(187)69(30-34-86(169)170)146-112(197)90(57(5)6)156-106(191)72(43-56(3)4)153-113(198)91(58(7)8)157-107(192)74(45-82(123)163)151-105(190)76(47-88(173)174)152-101(186)68(29-33-85(167)168)142-96(181)63(22-11-14-36-119)139-95(180)62(21-10-13-35-118)140-97(182)65(24-17-39-132-116(126)127)145-111(196)80-26-19-41-158(80)114(199)70(25-18-40-133-117(128)129)147-100(185)66(27-31-81(122)162)144-108(193)77(51-159)138-83(164)49-134-92(177)59(9)137-103(188)75(46-87(171)172)148-93(178)61(121)20-16-38-131-115(124)125/h48,54-59,61-80,90-91,159-161H,10-47,49-53,118-121H2,1-9H3,(H2,122,162)(H2,123,163)(H,130,136)(H,134,177)(H,135,179)(H,137,188)(H,138,164)(H,139,180)(H,140,182)(H,141,184)(H,142,181)(H,143,189)(H,144,193)(H,145,196)(H,146,197)(H,147,185)(H,148,178)(H,149,194)(H,150,195)(H,151,190)(H,152,186)(H,153,198)(H,154,183)(H,155,187)(H,156,191)(H,157,192)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H4,124,125,131)(H4,126,127,132)(H4,128,129,133)
• InChIKey: FPGANZUTDSOUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-amino-1-{[1-({1-[(carboxymethyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentyl)carbamoyl]-4-{2-[2-(2-{2-[2-(2-{2-[2-(2-{6-amino-2-[6-amino-2-(2-{[1-(2-{2-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-carboxypropanamido]propanamido}acetamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)hexanamido]hexanamido}-4-carboxybutanamido)-3-carboxypropanamido]-3-carbamoylpropanamido}-3-methylbutanamido)-4-methylpentanamido]-3-methylbutanamido}-4-carboxybutanamido)-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido}butanoic acid
• IUPAC Traditional name: 4-({5-amino-1-[(1-{[1-(carboxymethylcarbamoyl)-3-methylbutyl]carbamoyl}-2-hydroxyethyl)carbamoyl]pentyl}carbamoyl)-4-{2-[2-(2-{2-[2-(2-{2-[2-(2-{6-amino-2-[6-amino-2-(2-{[1-(2-{2-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-carboxypropanamido]propanamido}acetamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)hexanamido]hexanamido}-4-carboxybutanamido)-3-carboxypropanamido]-3-carbamoylpropanamido}-3-methylbutanamido)-4-methylpentanamido]-3-methylbutanamido}-4-carboxybutanamido)-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido}butanoic acid
• Synonyms: Parathyroid Hormone Fragment 44-68 human

Database IDs

• CAS Number: 64421-69-8
• MDL Number: MFCD00133740
• PubChem SID: 162227929; 24898398
• PubChem CID: 16133229

CALCULATED PROPERTIES

• Acid pKa: 2.7737951
• H Acceptors: 55
• H Donor: 48
• LogD (pH = 5.5): -29.935755
• LogD (pH = 7.4): -33.29937
• Log P: -27.518356
• Molar Refractivity: 718.9936 cm^3
• Polarizability: 269.47647 Å^3
• Polar Surface Area: 1378.74 Å^2
• Rotatable Bonds: 101
• 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

Pharmacology Properties

• Gene Information: human ... PTH(5741)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - P3155

Amino Acid Sequence
Arg-Asp-Ala-Gly-Ser-Gln-Arg-Pro-Arg-Lys-Lys-Glu-Asp-Asn-Val-Leu-Val-Glu-Ser-His-Glu-Lys-Ser-Leu-Gly