4-[2-(2-amino-3-hydroxypropanamido)-4-(methylsulfanyl)butanamido]-4-{[1-({4-carbamimidamido-1-[({[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]butyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid

• ChemBase ID: 103811
• Molecular Formular: C37H57N11O11S
• Molecular Mass: 863.98058
• Monoisotopic Mass: 863.3959727
• SMILES: CSCCC(NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCCNC(=N)N)C(C)C)CCC(=O)O)NC(=O)C(CO)N
• InChI: InChI=1S/C37H57N11O11S/c1-19(2)30(48-34(56)25(10-11-29(51)52)46-33(55)26(12-14-60-3)45-31(53)22(38)18-49)35(57)47-24(9-6-13-41-37(39)40)32(54)43-17-28(50)44-27(36(58)59)15-20-16-42-23-8-5-4-7-21(20)23/h4-5,7-8,16,19,22,24-27,30,42,49H,6,9-15,17-18,38H2,1-3H3,(H,43,54)(H,44,50)(H,45,53)(H,46,55)(H,47,57)(H,48,56)(H,51,52)(H,58,59)(H4,39,40,41)
• InChIKey: PPFOUIQFGQPNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-amino-3-hydroxypropanamido)-4-(methylsulfanyl)butanamido]-4-{[1-({4-carbamimidamido-1-[({[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]butyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-[2-(2-amino-3-hydroxypropanamido)-4-(methylsulfanyl)butanamido]-4-{[1-({4-carbamimidamido-1-[({[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]butyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid
• Synonyms: δ-MSH; Ser-Met-Glu-Val-Arg-Gly-Trp; δ-MELANOCYTE STIMULATING HORMONE

Database IDs

• CAS Number: 100930-04-9
• PubChem SID: 162092414
• PubChem CID: 14818854

CALCULATED PROPERTIES

• Acid pKa: 3.3023899
• H Acceptors: 15
• H Donor: 14
• LogD (pH = 5.5): -7.284861
• LogD (pH = 7.4): -7.488905
• Log P: -7.2859464
• Molar Refractivity: 227.3375 cm^3
• Polarizability: 85.6591 Å^3
• Polar Surface Area: 373.14 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false