[(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate

C37H30ClF3N4O7 — CID 46838161

About [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate

[(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 46838161) has the molecular formula C37H30ClF3N4O7 and a molecular weight of 735.12 g/mol. Its IUPAC name is [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 46838161
• Molecular Formula: C37H30ClF3N4O7
• Molecular Weight: 735.12 g/mol
• Exact Mass: 734.18
• IUPAC Name: [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
• SMILES: O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)O[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C37H30ClF3N4O7/c38-24-15-16-27(26(17-24)37(39,40)41)44-36(49)51-21-29-34(48)45(30-14-8-7-13-25(30)33(43-29)23-11-5-2-6-12-23)19-31(46)42-28-18-32(47)52-35(28)50-20-22-9-3-1-4-10-22/h1-17,28-29,35H,18-21H2,(H,42,46)(H,44,49)/t28-,29+,35-/m0/s1
• InChIKey: HIEMOGIUNPPUDP-AXJWHKOCSA-N
• XLogP: 6.13
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.12
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate (CID 46838161) is [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate is O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)O[C@@H]1OCc1ccccc1.

What is the InChIKey of [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?

The InChIKey is HIEMOGIUNPPUDP-AXJWHKOCSA-N. The full InChI is InChI=1S/C37H30ClF3N4O7/c38-24-15-16-27(26(17-24)37(39,40)41)44-36(49)51-21-29-34(48)45(30-14-8-7-13-25(30)33(43-29)23-11-5-2-6-12-23)19-31(46)42-28-18-32(47)52-35(28)50-20-22-9-3-1-4-10-22/h1-17,28-29,35H,18-21H2,(H,42,46)(H,44,49)/t28-,29+,35-/m0/s1.

What are the key properties of [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?

[(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 735.12 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-oxo-1-[2-oxo-2-[[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 46838161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).