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

C25H28ClN3O6 — CID 58339170

IUPAC2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
SMILESCC[C@@H](CC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C25H28ClN3O6/c1-3-14(15-4-6-19(25(33)34)20(27)10-15)11-23(31)29-13-22(30)28-12-17(24(29)32)8-16-9-18(26)5-7-21(16)35-2/h4-7,9-10,14,17H,3,8,11-13,27H2,1-2H3,(H,28,30)(H,33,34)/t14-,17?/m0/s1
InChIKeyARJLNVZIIPKOIE-MBIQTGHCSA-N
MW501.97 g/mol
LogP2.86
Rot. Bonds8

About 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

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 (PubChem CID 58339170) has the molecular formula C25H28ClN3O6 and a molecular weight of 501.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
PubChem CID58339170
Molecular FormulaC25H28ClN3O6
Molecular Weight501.97 g/mol
Exact Mass501.17
IUPAC Name2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
SMILESCC[C@@H](CC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C25H28ClN3O6/c1-3-14(15-4-6-19(25(33)34)20(27)10-15)11-23(31)29-13-22(30)28-12-17(24(29)32)8-16-9-18(26)5-7-21(16)35-2/h4-7,9-10,14,17H,3,8,11-13,27H2,1-2H3,(H,28,30)(H,33,34)/t14-,17?/m0/s1
InChIKeyARJLNVZIIPKOIE-MBIQTGHCSA-N
XLogP2.86
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid
CID 148982535
2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid
CID 172942224
5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid
CID 66935253
2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid
CID 160627958
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
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione
CID 149224313
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione
CID 163516771
5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid
CID 58339162
2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 163713307
3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid
CID 66935209
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](CC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 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?
The InChIKey is ARJLNVZIIPKOIE-MBIQTGHCSA-N. The full InChI is InChI=1S/C25H28ClN3O6/c1-3-14(15-4-6-19(25(33)34)20(27)10-15)11-23(31)29-13-22(30)28-12-17(24(29)32)8-16-9-18(26)5-7-21(16)35-2/h4-7,9-10,14,17H,3,8,11-13,27H2,1-2H3,(H,28,30)(H,33,34)/t14-,17?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.97 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58339170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).