methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H45N5O7 — CID 52945035

About methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 52945035) has the molecular formula C32H45N5O7 and a molecular weight of 611.74 g/mol. Its IUPAC name is methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 52945035
• Molecular Formula: C32H45N5O7
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.33
• IUPAC Name: methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)NC(=O)C1CN(c2ccccc2)C(=O)O1)C(C)(C)C
• InChI: InChI=1S/C32H45N5O7/c1-21(2)18-36(35-28(39)26-20-37(31(42)44-26)23-15-11-8-12-16-23)19-25(38)24(17-22-13-9-7-10-14-22)33-29(40)27(32(3,4)5)34-30(41)43-6/h7-16,21,24-27,38H,17-20H2,1-6H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25?,26?,27?/m0/s1
• InChIKey: KLUPNGHJEAUIGT-IQSBJVTKSA-N
• XLogP: 2.86
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 52945035) is methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)NC(=O)C1CN(c2ccccc2)C(=O)O1)C(C)(C)C.

What is the InChIKey of methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KLUPNGHJEAUIGT-IQSBJVTKSA-N. The full InChI is InChI=1S/C32H45N5O7/c1-21(2)18-36(35-28(39)26-20-37(31(42)44-26)23-15-11-8-12-16-23)19-25(38)24(17-22-13-9-7-10-14-22)33-29(40)27(32(3,4)5)34-30(41)43-6/h7-16,21,24-27,38H,17-20H2,1-6H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25?,26?,27?/m0/s1.

What are the key properties of methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 611.74 g/mol, XLogP of 2.86, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 52945035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).