(2R)-2-[(2R)-2-azaniumyl-3-methylpentanamido]-N-[(1R)-2-carbamoyl-1-{[(2S)-1-[(2S)-2-[(3S)-3-[(carbamoylmethyl)carbamoyl]-3-(2-methylpropyl)propanoyl]pyrrolidin-1-yl]-3-{[(2,2-dimethylpropanamido)methyl]sulfanyl}-1-oxopropan-2-yl]carbamoyl}ethyl]pentanediamide trifluoroacetate

• ChemBase ID: 188109
• Molecular Formular: C40H67F3N10O12S
• Molecular Mass: 969.0799896
• Monoisotopic Mass: 968.46127329
• SMILES: N1(C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]([NH3+])C(CC)C)CCC(=O)N)CC(=O)N)CSCNC(=O)C(C)(C)C)[C@H](C(=O)C[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.CCC([C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)C[C@@H](C(=O)NCC(=O)N)CC(C)C)CSCNC(=O)C(C)(C)C)CC(=O)N)CCC(=O)N)[NH3+])C
• InChI: InChI=1S/C38H66N10O10S.C2HF3O2/c1-8-21(4)31(42)35(56)45-23(11-12-28(39)50)33(54)46-24(16-29(40)51)34(55)47-25(18-59-19-44-37(58)38(5,6)7)36(57)48-13-9-10-26(48)27(49)15-22(14-20(2)3)32(53)43-17-30(41)52;3-2(4,5)1(6)7/h20-26,31H,8-19,42H2,1-7H3,(H2,39,50)(H2,40,51)(H2,41,52)(H,43,53)(H,44,58)(H,45,56)(H,46,54)(H,47,55);(H,6,7)/t21?,22-,23+,24+,25+,26-,31+;/m0./s1
• InChIKey: QBSAWEXUFIEHPM-IGGFZGGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-2-azaniumyl-3-methylpentanamido]-N-[(1R)-2-carbamoyl-1-{[(2S)-1-[(2S)-2-[(3S)-3-[(carbamoylmethyl)carbamoyl]-3-(2-methylpropyl)propanoyl]pyrrolidin-1-yl]-3-{[(2,2-dimethylpropanamido)methyl]sulfanyl}-1-oxopropan-2-yl]carbamoyl}ethyl]pentanediamide trifluoroacetate
• IUPAC Traditional name: (2R)-2-[(2R)-2-ammonio-3-methylpentanamido]-N-[(1R)-2-carbamoyl-1-{[(2S)-1-[(2S)-2-[(3S)-3-(carbamoylmethylcarbamoyl)-3-(2-methylpropyl)propanoyl]pyrrolidin-1-yl]-3-{[(2,2-dimethylpropanamido)methyl]sulfanyl}-1-oxopropan-2-yl]carbamoyl}ethyl]pentanediamide trifluoroacetate

Database IDs

• PubChem SID: 164244019
• PubChem CID: 44656550

CALCULATED PROPERTIES

• Acid pKa: 11.65534
• H Acceptors: 10
• H Donor: 9
• LogD (pH = 5.5): -5.404279
• LogD (pH = 7.4): -3.7314863
• Log P: -2.865183
• Molar Refractivity: 228.748 cm^3
• Polarizability: 85.72164 Å^3
• Polar Surface Area: 339.79 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COO-
• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds