tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate

C35H34ClN3O7 — CID 175609491

About tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 175609491) has the molecular formula C35H34ClN3O7 and a molecular weight of 644.12 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
• PubChem CID: 175609491
• Molecular Formula: C35H34ClN3O7
• Molecular Weight: 644.12 g/mol
• Exact Mass: 643.21
• IUPAC Name: tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C(=O)c2ccccc2)cc1)C[C@H](O)c1cccc(Cl)c1
• InChI: InChI=1S/C35H34ClN3O7/c1-35(2,3)46-34(43)38(22-31(40)25-10-7-11-26(36)20-25)19-18-23-12-14-27(15-13-23)37-33(42)30-21-28(39(44)45)16-17-29(30)32(41)24-8-5-4-6-9-24/h4-17,20-21,31,40H,18-19,22H2,1-3H3,(H,37,42)/t31-/m0/s1
• InChIKey: IDTMFCKFIZJQBT-HKBQPEDESA-N
• XLogP: 7.24
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.12
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate (CID 175609491) is tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C(=O)c2ccccc2)cc1)C[C@H](O)c1cccc(Cl)c1.

What is the InChIKey of tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?

The InChIKey is IDTMFCKFIZJQBT-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34ClN3O7/c1-35(2,3)46-34(43)38(22-31(40)25-10-7-11-26(36)20-25)19-18-23-12-14-27(15-13-23)37-33(42)30-21-28(39(44)45)16-17-29(30)32(41)24-8-5-4-6-9-24/h4-17,20-21,31,40H,18-19,22H2,1-3H3,(H,37,42)/t31-/m0/s1.

What are the key properties of tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?

tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 644.12 g/mol, XLogP of 7.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 175609491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).