4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid

C26H21ClN6O4 — CID 25166809

IUPAC4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1
InChIKeyFMPAHDTULKAUPN-SYZXBLONSA-N
MW516.95 g/mol
LogP3.39
Rot. Bonds9

About 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid

4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 25166809) has the molecular formula C26H21ClN6O4 and a molecular weight of 516.95 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
PubChem CID25166809
Molecular FormulaC26H21ClN6O4
Molecular Weight516.95 g/mol
Exact Mass516.13
IUPAC Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1
InChIKeyFMPAHDTULKAUPN-SYZXBLONSA-N
XLogP3.39
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.95
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid
CID 68737529
[4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid
CID 174598621
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]benzoic acid
CID 59402161
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide
CID 59402128
4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
CID 59402175
6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid
CID 59402124
methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]carbamate
CID 59402142
diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate
CID 25167020
4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid
CID 166636491
(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
2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate
CID 90738580
4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid
CID 166629368

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid (CID 25166809) is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is FMPAHDTULKAUPN-SYZXBLONSA-N. The full InChI is InChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 516.95 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 25166809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).