4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid

C27H24ClN5O4 — CID 175395580

IUPAC4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1-c1ncc[nH]1)C(=O)N[C@H](CNc1ccc(C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C27H24ClN5O4/c28-19-8-11-22(24-29-12-13-30-24)23(15-19)33-26(35)25(34)32-21(14-17-4-2-1-3-5-17)16-31-20-9-6-18(7-10-20)27(36)37/h1-13,15,21,31H,14,16H2,(H,29,30)(H,32,34)(H,33,35)(H,36,37)/t21-/m0/s1
InChIKeyVFJKDNSQZYIYFX-NRFANRHFSA-N
MW517.97 g/mol
LogP4.21
Rot. Bonds9

About 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid

4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid (PubChem CID 175395580) has the molecular formula C27H24ClN5O4 and a molecular weight of 517.97 g/mol. Its IUPAC name is 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid
PubChem CID175395580
Molecular FormulaC27H24ClN5O4
Molecular Weight517.97 g/mol
Exact Mass517.15
IUPAC Name4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1-c1ncc[nH]1)C(=O)N[C@H](CNc1ccc(C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C27H24ClN5O4/c28-19-8-11-22(24-29-12-13-30-24)23(15-19)33-26(35)25(34)32-21(14-17-4-2-1-3-5-17)16-31-20-9-6-18(7-10-20)27(36)37/h1-13,15,21,31H,14,16H2,(H,29,30)(H,32,34)(H,33,35)(H,36,37)/t21-/m0/s1
InChIKeyVFJKDNSQZYIYFX-NRFANRHFSA-N
XLogP4.21
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(2-chloro-4-pyridinyl)-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide
CID 51824206
2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 156748236
4-[(3-chlorophenyl)methoxy]-3-(1H-imidazol-2-yl)benzoic acid
CID 138543159
4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 175395753
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide
CID 127029802
4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid
CID 175375596
2-(2,5-dichlorophenyl)-1H-imidazole
CID 67618991
pyridin-2-ylmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]carbamate
CID 68737758
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid
CID 68735393
4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid
CID 175395691
4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid
CID 175208833
N'-(5-chloro-2-methylphenyl)-N-(2-hydroxy-3-phenylpropyl)oxamide
CID 56765311

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid (CID 175395580) is 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid is O=C(Nc1cc(Cl)ccc1-c1ncc[nH]1)C(=O)N[C@H](CNc1ccc(C(=O)O)cc1)Cc1ccccc1.
What is the InChIKey of 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid?
The InChIKey is VFJKDNSQZYIYFX-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24ClN5O4/c28-19-8-11-22(24-29-12-13-30-24)23(15-19)33-26(35)25(34)32-21(14-17-4-2-1-3-5-17)16-31-20-9-6-18(7-10-20)27(36)37/h1-13,15,21,31H,14,16H2,(H,29,30)(H,32,34)(H,33,35)(H,36,37)/t21-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid?
4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid has a molecular weight of 517.97 g/mol, XLogP of 4.21, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid is sourced from PubChem (CID 175395580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).