(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide

C26H20ClN7O2 — CID 25166808

IUPAC(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide
SMILESN#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C26H20ClN7O2/c27-21-9-12-24(34-17-29-32-33-34)20(15-21)8-13-25(35)31-23(14-18-4-2-1-3-5-18)26(36)30-22-10-6-19(16-28)7-11-22/h1-13,15,17,23H,14H2,(H,30,36)(H,31,35)/b13-8+/t23-/m0/s1
InChIKeyBSDZOISNKQJKRM-NWMLYGLHSA-N
MW497.95 g/mol
LogP3.57
Rot. Bonds8

About (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide (PubChem CID 25166808) has the molecular formula C26H20ClN7O2 and a molecular weight of 497.95 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide
PubChem CID25166808
Molecular FormulaC26H20ClN7O2
Molecular Weight497.95 g/mol
Exact Mass497.14
IUPAC Name(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide
SMILESN#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C26H20ClN7O2/c27-21-9-12-24(34-17-29-32-33-34)20(15-21)8-13-25(35)31-23(14-18-4-2-1-3-5-18)26(36)30-22-10-6-19(16-28)7-11-22/h1-13,15,17,23H,14H2,(H,30,36)(H,31,35)/b13-8+/t23-/m0/s1
InChIKeyBSDZOISNKQJKRM-NWMLYGLHSA-N
XLogP3.57
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2s)-2-[[(E)-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)phenyl]prop-2-Enoyl]amino]-3-Phenyl-N-[4-(1h-1,2,3,4-Tetrazol-5-Yl)phenyl]propanamide
CID 59402039
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-tetrazol-1-yl-benzyl)-acetamide
CID 44333061
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide
CID 25166807
methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
CID 25167018
methyl N-[4-[2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamate
CID 57976350
methyl N-[3-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
CID 59401924
methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
CID 59401978
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 59402125
2-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid
CID 59402239
methyl N-[[4-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate
CID 89510211
methyl N-[4-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate
CID 89510265
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpropanamide
CID 136003658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide (CID 25166808) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide is N#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide?
The InChIKey is BSDZOISNKQJKRM-NWMLYGLHSA-N. The full InChI is InChI=1S/C26H20ClN7O2/c27-21-9-12-24(34-17-29-32-33-34)20(15-21)8-13-25(35)31-23(14-18-4-2-1-3-5-18)26(36)30-22-10-6-19(16-28)7-11-22/h1-13,15,17,23H,14H2,(H,30,36)(H,31,35)/b13-8+/t23-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide?
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide has a molecular weight of 497.95 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-cyanophenyl)-3-phenylpropanamide is sourced from PubChem (CID 25166808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).