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

C30H29ClF2N4O6 — CID 88994594

IUPAC4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
SMILESCC[C@@H](NC(=O)N1CC(NOc2cc(F)cc(F)c2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H29ClF2N4O6/c1-3-25(17-4-6-18(7-5-17)29(39)40)35-30(41)37-16-27(36-43-24-13-22(32)12-23(33)14-24)34-15-20(28(37)38)10-19-11-21(31)8-9-26(19)42-2/h4-9,11-14,20,25H,3,10,15-16H2,1-2H3,(H,34,36)(H,35,41)(H,39,40)/t20-,25-/m1/s1
InChIKeyHCXWZLYCIDHDTC-CJFMBICVSA-N
MW615.03 g/mol
LogP5.17
Rot. Bonds9

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

4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (PubChem CID 88994594) has the molecular formula C30H29ClF2N4O6 and a molecular weight of 615.03 g/mol. Its IUPAC name is 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-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]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
PubChem CID88994594
Molecular FormulaC30H29ClF2N4O6
Molecular Weight615.03 g/mol
Exact Mass614.17
IUPAC Name4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
SMILESCC[C@@H](NC(=O)N1CC(NOc2cc(F)cc(F)c2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H29ClF2N4O6/c1-3-25(17-4-6-18(7-5-17)29(39)40)35-30(41)37-16-27(36-43-24-13-22(32)12-23(33)14-24)34-15-20(28(37)38)10-19-11-21(31)8-9-26(19)42-2/h4-9,11-14,20,25H,3,10,15-16H2,1-2H3,(H,34,36)(H,35,41)(H,39,40)/t20-,25-/m1/s1
InChIKeyHCXWZLYCIDHDTC-CJFMBICVSA-N
XLogP5.17
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.03
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-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]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (CID 88994594) is 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-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]-3-[(3,5-difluorophenoxy)amino]-7-oxo-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]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is CC[C@@H](NC(=O)N1CC(NOc2cc(F)cc(F)c2)=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]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
The InChIKey is HCXWZLYCIDHDTC-CJFMBICVSA-N. The full InChI is InChI=1S/C30H29ClF2N4O6/c1-3-25(17-4-6-18(7-5-17)29(39)40)35-30(41)37-16-27(36-43-24-13-22(32)12-23(33)14-24)34-15-20(28(37)38)10-19-11-21(31)8-9-26(19)42-2/h4-9,11-14,20,25H,3,10,15-16H2,1-2H3,(H,34,36)(H,35,41)(H,39,40)/t20-,25-/m1/s1.
What are the key properties of 4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?
4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid has a molecular weight of 615.03 g/mol, XLogP of 5.17, 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]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is sourced from PubChem (CID 88994594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).