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

C27H33ClN4O6 — CID 88994760

IUPAC4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
SMILESCC[C@@H](NC(=O)N1CC(NOC(C)C)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33ClN4O6/c1-5-22(17-6-8-18(9-7-17)26(34)35)30-27(36)32-15-24(31-38-16(2)3)29-14-20(25(32)33)12-19-13-21(28)10-11-23(19)37-4/h6-11,13,16,20,22H,5,12,14-15H2,1-4H3,(H,29,31)(H,30,36)(H,34,35)/t20-,22-/m1/s1
InChIKeyUSELSLDCXISBGL-IFMALSPDSA-N
MW545.04 g/mol
LogP4.24
Rot. Bonds9

About 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(propan-2-yloxyamino)-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-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (PubChem CID 88994760) has the molecular formula C27H33ClN4O6 and a molecular weight of 545.04 g/mol. Its IUPAC name is 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
PubChem CID88994760
Molecular FormulaC27H33ClN4O6
Molecular Weight545.04 g/mol
Exact Mass544.21
IUPAC Name4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
SMILESCC[C@@H](NC(=O)N1CC(NOC(C)C)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33ClN4O6/c1-5-22(17-6-8-18(9-7-17)26(34)35)30-27(36)32-15-24(31-38-16(2)3)29-14-20(25(32)33)12-19-13-21(28)10-11-23(19)37-4/h6-11,13,16,20,22H,5,12,14-15H2,1-4H3,(H,29,31)(H,30,36)(H,34,35)/t20-,22-/m1/s1
InChIKeyUSELSLDCXISBGL-IFMALSPDSA-N
XLogP4.24
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(propan-2-yloxyamino)-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-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (CID 88994760) is 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(propan-2-yloxyamino)-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-(propan-2-yloxyamino)-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-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is CC[C@@H](NC(=O)N1CC(NOC(C)C)=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-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
The InChIKey is USELSLDCXISBGL-IFMALSPDSA-N. The full InChI is InChI=1S/C27H33ClN4O6/c1-5-22(17-6-8-18(9-7-17)26(34)35)30-27(36)32-15-24(31-38-16(2)3)29-14-20(25(32)33)12-19-13-21(28)10-11-23(19)37-4/h6-11,13,16,20,22H,5,12,14-15H2,1-4H3,(H,29,31)(H,30,36)(H,34,35)/t20-,22-/m1/s1.
What are the key properties of 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(propan-2-yloxyamino)-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-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid has a molecular weight of 545.04 g/mol, XLogP of 4.24, 9 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-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is sourced from PubChem (CID 88994760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).