6-amino-2-[2-(2-{2-[2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carboxybutanamido}-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido]-5-carbamimidamidopentanamido}-3-(1H-indol-3-yl)propanamido)acetamido]hexanoic acid

• ChemBase ID: 105200
• Molecular Formular: C50H71N15O11S
• Molecular Mass: 1090.25764
• Monoisotopic Mass: 1089.51781917
• SMILES: CSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCCN)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)O)NC(=O)CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCSC)N)CCC(=O)O)Cc1[nH]cnc1)Cc1ccccc1)CCCNC(=N)N
• InChI: InChI=1S/C50H71N15O11S/c1-77-21-18-33(52)43(69)61-36(16-17-42(67)68)46(72)65-40(24-31-26-55-28-59-31)48(74)63-38(22-29-10-3-2-4-11-29)47(73)62-35(15-9-20-56-50(53)54)45(71)64-39(23-30-25-57-34-13-6-5-12-32(30)34)44(70)58-27-41(66)60-37(49(75)76)14-7-8-19-51/h2-6,10-13,25-26,28,33,35-40,57H,7-9,14-24,27,51-52H2,1H3,(H,55,59)(H,58,70)(H,60,66)(H,61,69)(H,62,73)(H,63,74)(H,64,71)(H,65,72)(H,67,68)(H,75,76)(H4,53,54,56)
• InChIKey: ZKBNJKUZBFBIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-(2-{2-[2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carboxybutanamido}-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido]-5-carbamimidamidopentanamido}-3-(1H-indol-3-yl)propanamido)acetamido]hexanoic acid
• IUPAC Traditional name: 6-amino-2-[2-(2-{2-[2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carboxybutanamido}-3-(3H-imidazol-4-yl)propanamido)-3-phenylpropanamido]-5-carbamimidamidopentanamido}-3-(1H-indol-3-yl)propanamido)acetamido]hexanoic acid
• Synonyms: ADRENOCORTICOTROPIC HORMONE, Fragment 4-11

Database IDs

• CAS Number: 67224-41-3
• PubChem SID: 162092171
• PubChem CID: 44134524

CALCULATED PROPERTIES

• Acid pKa: 3.2429705
• H Acceptors: 17
• H Donor: 16
• LogD (pH = 5.5): -9.922214
• LogD (pH = 7.4): -7.7631845
• Log P: -6.990942
• Molar Refractivity: 293.5885 cm^3
• Polarizability: 111.067856 Å^3
• Polar Surface Area: 436.71 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02159039

(Met-Glu-His-Phe-Arg-Trp-Gly-Lys)