4-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-4-(methylsulfanyl)butanamido)-4-({1-[(1-{[4-carbamimidamido-1-({1-[(carboxymethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)butyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(4H-imidazol-4-yl)ethyl}carbamoyl)butanoic acid

• ChemBase ID: 103735
• Molecular Formular: C59H78N16O16S
• Molecular Mass: 1299.41322
• Monoisotopic Mass: 1298.5502415
• 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=NC=N1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)Cc1c[nH]c2c1cccc2)CCCNC(=N)N)Cc1ccccc1)CC1N=CN=C1)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(CO)N)Cc1ccc(cc1)O)CO
• InChI: InChI=1S/C59H78N16O16S/c1-92-21-19-42(70-58(91)47(30-77)75-56(89)43(71-50(83)38(60)29-76)23-33-13-15-36(78)16-14-33)54(87)69-41(17-18-48(79)80)53(86)74-46(25-35-27-63-31-67-35)57(90)72-44(22-32-8-3-2-4-9-32)55(88)68-40(12-7-20-64-59(61)62)52(85)73-45(51(84)66-28-49(81)82)24-34-26-65-39-11-6-5-10-37(34)39/h2-6,8-11,13-16,26-27,31,35,38,40-47,65,76-78H,7,12,17-25,28-30,60H2,1H3,(H,66,84)(H,68,88)(H,69,87)(H,70,91)(H,71,83)(H,72,90)(H,73,85)(H,74,86)(H,75,89)(H,79,80)(H,81,82)(H4,61,62,64)
• InChIKey: WGPSMCPEYVTSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-4-(methylsulfanyl)butanamido)-4-({1-[(1-{[4-carbamimidamido-1-({1-[(carboxymethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)butyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(4H-imidazol-4-yl)ethyl}carbamoyl)butanoic acid
• IUPAC Traditional name: 4-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-4-(methylsulfanyl)butanamido)-4-{[1-({1-[(4-carbamimidamido-1-{[1-(carboxymethylcarbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-(4H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid
• Synonyms: Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val-Gly; ACTH (1-14); ADRENOCORTICOTROPIC HORMONE, Fragment 1-14; Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly; ACTH (1-10); ADRENOCORTICOTROPIC HORMONE, Fragment 1-10

Database IDs

• CAS Number: 2791-05-1
• PubChem SID: 162090871
• PubChem CID: 44134523

CALCULATED PROPERTIES

• Acid pKa: 3.0019565
• H Acceptors: 22
• H Donor: 19
• LogD (pH = 5.5): -9.115726
• LogD (pH = 7.4): -9.167624
• Log P: -9.01577
• Molar Refractivity: 340.1353 cm^3
• Polarizability: 128.92134 Å^3
• Polar Surface Area: 525.62 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false