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

C27H25ClN6O3 — CID 68735393

IUPAC4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CCc1ccccc1)CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H25ClN6O3/c28-22-10-14-25(34-18-30-32-33-34)21(16-22)9-15-26(35)31-24(11-6-19-4-2-1-3-5-19)17-29-23-12-7-20(8-13-23)27(36)37/h1-5,7-10,12-16,18,24,29H,6,11,17H2,(H,31,35)(H,36,37)/b15-9+/t24-/m0/s1
InChIKeyVZMOGBDVKQXMMJ-RGCCYVKUSA-N
MW516.99 g/mol
LogP4.26
Rot. Bonds11

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

4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid (PubChem CID 68735393) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid
PubChem CID68735393
Molecular FormulaC27H25ClN6O3
Molecular Weight516.99 g/mol
Exact Mass516.17
IUPAC Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CCc1ccccc1)CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H25ClN6O3/c28-22-10-14-25(34-18-30-32-33-34)21(16-22)9-15-26(35)31-24(11-6-19-4-2-1-3-5-19)17-29-23-12-7-20(8-13-23)27(36)37/h1-5,7-10,12-16,18,24,29H,6,11,17H2,(H,31,35)(H,36,37)/b15-9+/t24-/m0/s1
InChIKeyVZMOGBDVKQXMMJ-RGCCYVKUSA-N
XLogP4.26
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.26
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

4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid
CID 68736462
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809
methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]methyl]carbamate
CID 68734978
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-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid
CID 68736645
4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
CID 59402175
[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)-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
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
2-dimethoxyphosphorylethyl N-[4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]phenyl]carbamate
CID 173106023
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
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

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]-4-phenylbutyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid (CID 68735393) is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]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]-4-phenylbutyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CCc1ccccc1)CNc1ccc(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]-4-phenylbutyl]amino]benzoic acid?
The InChIKey is VZMOGBDVKQXMMJ-RGCCYVKUSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c28-22-10-14-25(34-18-30-32-33-34)21(16-22)9-15-26(35)31-24(11-6-19-4-2-1-3-5-19)17-29-23-12-7-20(8-13-23)27(36)37/h1-5,7-10,12-16,18,24,29H,6,11,17H2,(H,31,35)(H,36,37)/b15-9+/t24-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid?
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid has a molecular weight of 516.99 g/mol, XLogP of 4.26, 11 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]-4-phenylbutyl]amino]benzoic acid is sourced from PubChem (CID 68735393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).