(2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide

C30H28ClN3O2 — CID 162396342

IUPAC(2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide
SMILESC[C@H](Cl)C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIInChI=1S/C30H28ClN3O2/c1-21(31)30(36)34(27-17-15-25(16-18-27)24-12-7-4-8-13-24)28(26-14-9-19-32-20-26)29(35)33-22(2)23-10-5-3-6-11-23/h3-22,28H,1-2H3,(H,33,35)/t21-,22-,28?/m0/s1
InChIKeyBROAJLRAGOLGPQ-OHCBOFHFSA-N
MW498.03 g/mol
LogP6.33
Rot. Bonds8

About (2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide

(2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide (PubChem CID 162396342) has the molecular formula C30H28ClN3O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is (2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide
PubChem CID162396342
Molecular FormulaC30H28ClN3O2
Molecular Weight498.03 g/mol
Exact Mass497.19
IUPAC Name(2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide
SMILESC[C@H](Cl)C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIInChI=1S/C30H28ClN3O2/c1-21(31)30(36)34(27-17-15-25(16-18-27)24-12-7-4-8-13-24)28(26-14-9-19-32-20-26)29(35)33-22(2)23-10-5-3-6-11-23/h3-22,28H,1-2H3,(H,33,35)/t21-,22-,28?/m0/s1
InChIKeyBROAJLRAGOLGPQ-OHCBOFHFSA-N
XLogP6.33
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396343
2,2,2-tribromo-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396357
US10251893, Cpd 50
CID 58447907
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
CID 162396331
2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)prop-2-enamide
CID 162396341
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396332
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide
CID 162396333
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 162396334
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopropyl-2-pyridin-3-ylacetamide
CID 162396337
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide
CID 162396338
(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide
CID 162396345
(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide
CID 162396347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide?
The IUPAC name of (2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide (CID 162396342) is (2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide?
The canonical SMILES for (2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide is C[C@H](Cl)C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1.
What is the InChIKey of (2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide?
The InChIKey is BROAJLRAGOLGPQ-OHCBOFHFSA-N. The full InChI is InChI=1S/C30H28ClN3O2/c1-21(31)30(36)34(27-17-15-25(16-18-27)24-12-7-4-8-13-24)28(26-14-9-19-32-20-26)29(35)33-22(2)23-10-5-3-6-11-23/h3-22,28H,1-2H3,(H,33,35)/t21-,22-,28?/m0/s1.
What are the key properties of (2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide?
(2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide has a molecular weight of 498.03 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide is sourced from PubChem (CID 162396342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).