(2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide

C28H30ClN3O2 — CID 155427822

IUPAC(2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide
SMILESC=Cc1ccccc1N(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C28H30ClN3O2/c1-3-23-13-7-8-14-26(23)32(2)28(34)31-25(20-22-15-17-24(29)18-16-22)27(33)30-19-9-12-21-10-5-4-6-11-21/h3-8,10-11,13-18,25H,1,9,12,19-20H2,2H3,(H,30,33)(H,31,34)/t25-/m0/s1
InChIKeyJKRRNPXIPAIPSW-VWLOTQADSA-N
MW476.02 g/mol
LogP5.49
Rot. Bonds10

About (2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide

(2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide (PubChem CID 155427822) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide
PubChem CID155427822
Molecular FormulaC28H30ClN3O2
Molecular Weight476.02 g/mol
Exact Mass475.20
IUPAC Name(2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide
SMILESC=Cc1ccccc1N(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C28H30ClN3O2/c1-3-23-13-7-8-14-26(23)32(2)28(34)31-25(20-22-15-17-24(29)18-16-22)27(33)30-19-9-12-21-10-5-4-6-11-21/h3-8,10-11,13-18,25H,1,9,12,19-20H2,2H3,(H,30,33)(H,31,34)/t25-/m0/s1
InChIKeyJKRRNPXIPAIPSW-VWLOTQADSA-N
XLogP5.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
(2S)-3-(4-chlorophenyl)-2-[formyl(naphthalen-1-yl)amino]-N-(3-phenylpropyl)propanamide
CID 155411076
S-[2-[[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723347
N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55945210
N-[1-[3-(1H-benzimidazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
CID 55461044
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
N-[(2S)-4-(4-chlorophenyl)-1-oxo-1-(3-phenylpropylamino)butan-2-yl]naphthalene-1-carboxamide
CID 155427764
4-chloro-N-[1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]benzamide
CID 4882562
N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide
CID 86921350
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085
sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
CID 173251612
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide (CID 155427822) is (2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide is C=Cc1ccccc1N(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide?
The InChIKey is JKRRNPXIPAIPSW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-3-23-13-7-8-14-26(23)32(2)28(34)31-25(20-22-15-17-24(29)18-16-22)27(33)30-19-9-12-21-10-5-4-6-11-21/h3-8,10-11,13-18,25H,1,9,12,19-20H2,2H3,(H,30,33)(H,31,34)/t25-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide?
(2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide has a molecular weight of 476.02 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-[[(2-ethenylphenyl)-methylcarbamoyl]amino]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 155427822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).