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

C30H32ClN5O6 — CID 88994538

IUPAC2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
SMILESCC[C@@H](NC(=O)N1CC(NOc2ccccc2)=NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C30H32ClN5O6/c1-3-25(18-9-11-23(29(38)39)24(32)15-18)34-30(40)36-17-27(35-42-22-7-5-4-6-8-22)33-16-20(28(36)37)13-19-14-21(31)10-12-26(19)41-2/h4-12,14-15,20,25H,3,13,16-17,32H2,1-2H3,(H,33,35)(H,34,40)(H,38,39)/t20-,25+/m0/s1
InChIKeyLHASZEBEQGPCFM-NBGIEHNGSA-N
MW594.07 g/mol
LogP4.47
Rot. Bonds9

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

2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (PubChem CID 88994538) has the molecular formula C30H32ClN5O6 and a molecular weight of 594.07 g/mol. Its IUPAC name is 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
PubChem CID88994538
Molecular FormulaC30H32ClN5O6
Molecular Weight594.07 g/mol
Exact Mass593.20
IUPAC Name2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
SMILESCC[C@@H](NC(=O)N1CC(NOc2ccccc2)=NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C30H32ClN5O6/c1-3-25(18-9-11-23(29(38)39)24(32)15-18)34-30(40)36-17-27(35-42-22-7-5-4-6-8-22)33-16-20(28(36)37)13-19-14-21(31)10-12-26(19)41-2/h4-12,14-15,20,25H,3,13,16-17,32H2,1-2H3,(H,33,35)(H,34,40)(H,38,39)/t20-,25+/m0/s1
InChIKeyLHASZEBEQGPCFM-NBGIEHNGSA-N
XLogP4.47
TPSA155.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.07
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
The IUPAC name of 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (CID 88994538) is 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.
What is the SMILES notation for 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
The canonical SMILES for 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
The InChIKey is LHASZEBEQGPCFM-NBGIEHNGSA-N. The full InChI is InChI=1S/C30H32ClN5O6/c1-3-25(18-9-11-23(29(38)39)24(32)15-18)34-30(40)36-17-27(35-42-22-7-5-4-6-8-22)33-16-20(28(36)37)13-19-14-21(31)10-12-26(19)41-2/h4-12,14-15,20,25H,3,13,16-17,32H2,1-2H3,(H,33,35)(H,34,40)(H,38,39)/t20-,25+/m0/s1.
What are the key properties of 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid has a molecular weight of 594.07 g/mol, XLogP of 4.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is sourced from PubChem (CID 88994538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).