2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid

C25H20ClN7O5 — CID 156748236

IUPAC2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1-c1nn[nH]n1)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C25H20ClN7O5/c26-15-10-11-16(21-30-32-33-31-21)19(13-15)28-23(35)24(36)29-20(12-14-6-2-1-3-7-14)22(34)27-18-9-5-4-8-17(18)25(37)38/h1-11,13,20H,12H2,(H,27,34)(H,28,35)(H,29,36)(H,37,38)(H,30,31,32,33)
InChIKeyBYMIHTBGOVPELO-UHFFFAOYSA-N
MW533.93 g/mol
LogP2.52
Rot. Bonds8

About 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid

2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 156748236) has the molecular formula C25H20ClN7O5 and a molecular weight of 533.93 g/mol. Its IUPAC name is 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid
PubChem CID156748236
Molecular FormulaC25H20ClN7O5
Molecular Weight533.93 g/mol
Exact Mass533.12
IUPAC Name2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1-c1nn[nH]n1)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C25H20ClN7O5/c26-15-10-11-16(21-30-32-33-31-21)19(13-15)28-23(35)24(36)29-20(12-14-6-2-1-3-7-14)22(34)27-18-9-5-4-8-17(18)25(37)38/h1-11,13,20H,12H2,(H,27,34)(H,28,35)(H,29,36)(H,37,38)(H,30,31,32,33)
InChIKeyBYMIHTBGOVPELO-UHFFFAOYSA-N
XLogP2.52
TPSA179.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.93
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid with MolForge

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Related Compounds

(2R)-2-[(2-aminoacetyl)amino]-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-(1H-indol-3-yl)propanamide
CID 167833180
4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 175395753
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42725017
2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid
CID 162945768
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
CID 42725023
4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid
CID 175395580
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
CID 42725029
N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-naphthalen-2-ylprop-2-enamide
CID 68576695
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371
(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid
CID 90071825
N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2-(2-methylpropyl)pyrazole-3-carboxamide
CID 164641353

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid (CID 156748236) is 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid is O=C(Nc1cc(Cl)ccc1-c1nn[nH]n1)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is BYMIHTBGOVPELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O5/c26-15-10-11-16(21-30-32-33-31-21)19(13-15)28-23(35)24(36)29-20(12-14-6-2-1-3-7-14)22(34)27-18-9-5-4-8-17(18)25(37)38/h1-11,13,20H,12H2,(H,27,34)(H,28,35)(H,29,36)(H,37,38)(H,30,31,32,33).
What are the key properties of 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 533.93 g/mol, XLogP of 2.52, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[5-chloro-2-(2H-tetrazol-5-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 156748236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).