benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C31H28N4O11 — CID 67905971

About benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 67905971) has the molecular formula C31H28N4O11 and a molecular weight of 632.58 g/mol. Its IUPAC name is benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• PubChem CID: 67905971
• Molecular Formula: C31H28N4O11
• Molecular Weight: 632.58 g/mol
• Exact Mass: 632.18
• IUPAC Name: benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• SMILES: NCC(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O
• InChI: InChI=1S/C31H28N4O11/c32-17-25(36)33(30(40)43-18-20-11-13-23(14-12-20)35(41)42)24-19-44-34(28(24)38)31(16-15-26(37)46-31)29(39)45-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24,27H,15-19,32H2/t24-,31?/m0/s1
• InChIKey: UKFBHTLUKWJLBN-ACXKHFGCSA-N
• XLogP: 2.53
• TPSA: 197.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.58
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The IUPAC name of benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 67905971) is benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

What is the SMILES notation for benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The canonical SMILES for benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is NCC(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O.

What is the InChIKey of benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The InChIKey is UKFBHTLUKWJLBN-ACXKHFGCSA-N. The full InChI is InChI=1S/C31H28N4O11/c32-17-25(36)33(30(40)43-18-20-11-13-23(14-12-20)35(41)42)24-19-44-34(28(24)38)31(16-15-26(37)46-31)29(39)45-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24,27H,15-19,32H2/t24-,31?/m0/s1.

What are the key properties of benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 632.58 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 67905971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).