(3S)-3-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-3-phenylpropanamido]-3-{[(1S)-1-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid

• ChemBase ID: 126893
• Molecular Formular: C37H52N8O10
• Molecular Mass: 768.85638
• Monoisotopic Mass: 768.3806399
• SMILES: O=C(N)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C)Cc1ccccc1)CC(=O)O)C(C)C)C(C)C
• Canonical SMILES: OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)C(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)Cc1ccccc1
• InChI: InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26+,27+,30+,31+/m1/s1
• InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-3-phenylpropanamido]-3-{[(1S)-1-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
• IUPAC Traditional name: (3S)-3-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-3-phenylpropanamido]-3-{[(1S)-1-{[(1S)-1-(carbamoylmethylcarbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
• Synonyms: [D-Ala^2]Deltorphin I; Deltorphin C; Deltorphin I

Database IDs

• CAS Number: 122752-15-2
• PubChem SID: 162221219
• PubChem CID: 10055958
• Chemspider ID: 8231517
• Wikipedia Title: Deltorphin_I

CALCULATED PROPERTIES

• Acid pKa: 3.7668927
• H Acceptors: 11
• H Donor: 10
• LogD (pH = 5.5): -3.2944083
• LogD (pH = 7.4): -3.443569
• Log P: -3.2951066
• Molar Refractivity: 196.8555 cm^3
• Polarizability: 77.23771 Å^3
• Polar Surface Area: 301.24 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false