(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-4-carbamoylbutanoic acid

• ChemBase ID: 130117
• Molecular Formular: C44H61N9O11
• Molecular Mass: 892.00884
• Monoisotopic Mass: 891.44905382
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)O
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C44H61N9O11/c1-22(2)35(46)40(59)51-36(23(3)4)41(60)50-32(19-25-12-14-27(55)15-13-25)43(62)53-18-8-11-33(53)39(58)49-31(20-26-21-47-29-10-7-6-9-28(26)29)38(57)52-37(24(5)54)42(61)48-30(44(63)64)16-17-34(45)56/h6-7,9-10,12-15,21-24,30-33,35-37,47,54-55H,8,11,16-20,46H2,1-5H3,(H2,45,56)(H,48,61)(H,49,58)(H,50,60)(H,51,59)(H,52,57)(H,63,64)/t24-,30+,31+,32+,33+,35+,36+,37+/m1/s1
• InChIKey: VAEOIFAHJWMTKD-NMUVPRMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-4-carbamoylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-4-carbamoylbutanoic acid
• Synonyms: Valorphin

Database IDs

• PubChem SID: 162224402
• PubChem CID: 10485896
• Chemspider ID: 27470960
• Wikipedia Title: Valorphin

CALCULATED PROPERTIES

• Acid pKa: 3.3606215
• H Acceptors: 12
• H Donor: 11
• LogD (pH = 5.5): -2.6976564
• LogD (pH = 7.4): -2.7561364
• Log P: -2.6976807
• Molar Refractivity: 230.8425 cm^3
• Polarizability: 91.487946 Å^3
• Polar Surface Area: 328.47 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false