3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid

C23H24ClN3O6 — CID 66935209

IUPAC3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)NCC(C(=O)O)c2ccccc2)C1=O
InChIInChI=1S/C23H24ClN3O6/c1-33-19-8-7-17(24)10-15(19)9-16-11-25-20(28)13-27(21(16)29)23(32)26-12-18(22(30)31)14-5-3-2-4-6-14/h2-8,10,16,18H,9,11-13H2,1H3,(H,25,28)(H,26,32)(H,30,31)
InChIKeyWJYWLVHEBGAWQP-UHFFFAOYSA-N
MW473.91 g/mol
LogP2.04
Rot. Bonds7

About 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid

3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid (PubChem CID 66935209) has the molecular formula C23H24ClN3O6 and a molecular weight of 473.91 g/mol. Its IUPAC name is 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid
PubChem CID66935209
Molecular FormulaC23H24ClN3O6
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid
SMILESCOc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)NCC(C(=O)O)c2ccccc2)C1=O
InChIInChI=1S/C23H24ClN3O6/c1-33-19-8-7-17(24)10-15(19)9-16-11-25-20(28)13-27(21(16)29)23(32)26-12-18(22(30)31)14-5-3-2-4-6-14/h2-8,10,16,18H,9,11-13H2,1H3,(H,25,28)(H,26,32)(H,30,31)
InChIKeyWJYWLVHEBGAWQP-UHFFFAOYSA-N
XLogP2.04
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione
CID 163516771
5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid
CID 66935253
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione
CID 149224313
5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid
CID 89207337
4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid
CID 58339391
2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 58339170
N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide
CID 143236671
3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 89037001
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
CID 58339407
3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 89036951
3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 70855853
2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid
CID 89037020

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid (CID 66935209) is 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid is COc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)NCC(C(=O)O)c2ccccc2)C1=O.
What is the InChIKey of 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid?
The InChIKey is WJYWLVHEBGAWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6/c1-33-19-8-7-17(24)10-15(19)9-16-11-25-20(28)13-27(21(16)29)23(32)26-12-18(22(30)31)14-5-3-2-4-6-14/h2-8,10,16,18H,9,11-13H2,1H3,(H,25,28)(H,26,32)(H,30,31).
What are the key properties of 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid?
3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid has a molecular weight of 473.91 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 66935209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).