(2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide

C29H28ClN3O — CID 57399388

IUPAC(2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide
SMILESCc1cc(C(NC(=O)[C@@H](N)[C@@H](C)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C29H28ClN3O/c1-19-18-25(16-17-32-19)28(24-12-14-26(30)15-13-24)33-29(34)27(31)20(2)21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-18,20,27-28H,31H2,1-2H3,(H,33,34)/t20-,27-,28?/m0/s1
InChIKeyIPLXCIRQVVHWMQ-BNELOFJXSA-N
MW470.02 g/mol
LogP6.05
Rot. Bonds7

About (2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide

(2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide (PubChem CID 57399388) has the molecular formula C29H28ClN3O and a molecular weight of 470.02 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide
PubChem CID57399388
Molecular FormulaC29H28ClN3O
Molecular Weight470.02 g/mol
Exact Mass469.19
IUPAC Name(2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide
SMILESCc1cc(C(NC(=O)[C@@H](N)[C@@H](C)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C29H28ClN3O/c1-19-18-25(16-17-32-19)28(24-12-14-26(30)15-13-24)33-29(34)27(31)20(2)21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-18,20,27-28H,31H2,1-2H3,(H,33,34)/t20-,27-,28?/m0/s1
InChIKeyIPLXCIRQVVHWMQ-BNELOFJXSA-N
XLogP6.05
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(4-Chlorophenyl)-2-(cis-4-(6-fluoro-4-quinolinyl)cyclohexyl)propanamide
CID 121328278
Opaganib
CID 15604015
4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
5,6-bis(4-chlorophenyl)-N-cyclohexylpyrazine-2-carboxamide
CID 10173396
N-(4-chlorophenyl)-2-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propanamide
CID 138490227
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-phenylbenzamide
CID 56597953
US10251893, Cpd 50
CID 58447907
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895813
Methyl ~{n}-[4-[2-[(1~{s})-1-[[4-(Aminomethyl)cyclohexyl]carbonylamino]-2-Phenyl-Ethyl]pyridin-4-Yl]phenyl]carbamate
CID 118987013
N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57399391
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-3-(4-phenylphenyl)butanamide
CID 57401143
4-(4-chlorophenyl)-N-(3-pyridinylmethyl)cyclohexanecarboxamide
CID 2815214

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide?
The IUPAC name of (2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide (CID 57399388) is (2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide is Cc1cc(C(NC(=O)[C@@H](N)[C@@H](C)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)ccn1.
What is the InChIKey of (2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide?
The InChIKey is IPLXCIRQVVHWMQ-BNELOFJXSA-N. The full InChI is InChI=1S/C29H28ClN3O/c1-19-18-25(16-17-32-19)28(24-12-14-26(30)15-13-24)33-29(34)27(31)20(2)21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-18,20,27-28H,31H2,1-2H3,(H,33,34)/t20-,27-,28?/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide?
(2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide has a molecular weight of 470.02 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide is sourced from PubChem (CID 57399388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).