(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

C27H24ClN5O2 — CID 162098208

IUPAC(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C27H24ClN5O2/c1-19-7-9-21(10-8-19)16-26(34)24(15-20-5-3-2-4-6-20)30-27(35)14-11-22-17-23(28)12-13-25(22)33-18-29-31-32-33/h2-14,17-18,24H,15-16H2,1H3,(H,30,35)/b14-11+/t24-/m1/s1
InChIKeyPQWQMPCTRYOHAZ-RBZOQEBVSA-N
MW485.98 g/mol
LogP4.18
Rot. Bonds9

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (PubChem CID 162098208) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
PubChem CID162098208
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C27H24ClN5O2/c1-19-7-9-21(10-8-19)16-26(34)24(15-20-5-3-2-4-6-20)30-27(35)14-11-22-17-23(28)12-13-25(22)33-18-29-31-32-33/h2-14,17-18,24H,15-16H2,1H3,(H,30,35)/b14-11+/t24-/m1/s1
InChIKeyPQWQMPCTRYOHAZ-RBZOQEBVSA-N
XLogP4.18
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide
CID 158702176
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide
CID 158128543
(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 160895726
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 159271338
(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 160558247
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 160686051
[4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid
CID 174598621
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 159800586
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide
CID 159766479
2-[5-chloro-2-(tetrazol-1-yl)phenoxy]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 157311138
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809
ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
CID 89048197

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CID 162098208) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is Cc1ccc(CC(=O)[C@@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
The InChIKey is PQWQMPCTRYOHAZ-RBZOQEBVSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-19-7-9-21(10-8-19)16-26(34)24(15-20-5-3-2-4-6-20)30-27(35)14-11-22-17-23(28)12-13-25(22)33-18-29-31-32-33/h2-14,17-18,24H,15-16H2,1H3,(H,30,35)/b14-11+/t24-/m1/s1.
What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 485.98 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 162098208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).