4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid

About 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid

4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (PubChem CID 88994484) has the molecular formula C31H33ClN4O6 and a molecular weight of 593.08 g/mol. Its IUPAC name is 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name	4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
PubChem CID	88994484
Molecular Formula	C31H33ClN4O6
Molecular Weight	593.08 g/mol
Exact Mass	592.21
IUPAC Name	4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
SMILES	CC[C@@H](NC(=O)N1CC(NOCc2ccccc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChI	InChI=1S/C31H33ClN4O6/c1-3-26(21-9-11-22(12-10-21)30(38)39)34-31(40)36-18-28(35-42-19-20-7-5-4-6-8-20)33-17-24(29(36)37)15-23-16-25(32)13-14-27(23)41-2/h4-14,16,24,26H,3,15,17-19H2,1-2H3,(H,33,35)(H,34,40)(H,38,39)/t24-,26-/m1/s1
InChIKey	GXMYIBRROPOORF-AOYPEHQESA-N
XLogP	5.03
TPSA	129.56 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (CID 88994484) is 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is CC[C@@H](NC(=O)N1CC(NOCc2ccccc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

The InChIKey is GXMYIBRROPOORF-AOYPEHQESA-N. The full InChI is InChI=1S/C31H33ClN4O6/c1-3-26(21-9-11-22(12-10-21)30(38)39)34-31(40)36-18-28(35-42-19-20-7-5-4-6-8-20)33-17-24(29(36)37)15-23-16-25(32)13-14-27(23)41-2/h4-14,16,24,26H,3,15,17-19H2,1-2H3,(H,33,35)(H,34,40)(H,38,39)/t24-,26-/m1/s1.

What are the key properties of 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid has a molecular weight of 593.08 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is sourced from PubChem (CID 88994484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).