(3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

• ChemBase ID: 4260
• Molecular Formular: C37H41N3O6
• Molecular Mass: 623.73794
• Monoisotopic Mass: 623.29953605
• SMILES: NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)(Cc3ccccc3)C2=O)c2ccccc12
• Canonical SMILES: O=C(N[C@H]([C@H](C[C@@]1(NC=C(C1=O)[C@@H]1C[C@@H](c2c1cccc2)CC(=O)N)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1
• InChI: InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1
• InChIKey: SYNSHNDQFWMLJW-YZGRCXSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• IUPAC Traditional name: (3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• Synonyms: (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

Database IDs

• PubChem SID: 160967692; 46508773
• PubChem CID: 5459370

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936809
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.029763
• LogD (pH = 7.4): 4.0298834
• Log P: 4.029885
• Molar Refractivity: 173.7417 cm^3
• Polarizability: 67.7073 Å^3
• Polar Surface Area: 139.98 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.53
• LOG S: -5.93
• Solubility (Water): 7.27e-04 g/l

DETAILS

DrugBank - DB04708

Drug information: experimental