N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide

C24H29N3O2S — CID 127052308

IUPACN-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide
SMILESCSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29N3O2S/c1-17(2)15-22(24(29)26-21(16-25)13-14-30-3)27-23(28)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17,21-22H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t21-,22-/m0/s1
InChIKeyWXSVWOAFBMDBOY-VXKWHMMOSA-N
MW423.58 g/mol
LogP4.26
Rot. Bonds10

About N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide

N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide (PubChem CID 127052308) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide
PubChem CID127052308
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide
SMILESCSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29N3O2S/c1-17(2)15-22(24(29)26-21(16-25)13-14-30-3)27-23(28)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17,21-22H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t21-,22-/m0/s1
InChIKeyWXSVWOAFBMDBOY-VXKWHMMOSA-N
XLogP4.26
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2211217
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CID 9948720
N-benzoyl-phenylalanyl-glycine-nitrile
CID 11702265
(2S)-2-{[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23679292
H-Cpa-Gly-Gly-Phe-Met-OH
CID 11250396
(2S)-N-(cyanomethyl)-3-phenyl-2-[(4-phenylphenyl)formamido]propanamide
CID 11696652
H-Cpa-Gly-Gly-Phe-Met-NH2
CID 44439866
4-Cyano-N-[(1s,2r)-2-Phenylcyclopropyl]benzamide
CID 49837852
4-(3-{1-[(Cyanomethyl)carbamoyl]-3-methylbutyl}phenyl)benzamide
CID 23648449
lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23679447
lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23679846

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide (CID 127052308) is N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide is CSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide?
The InChIKey is WXSVWOAFBMDBOY-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-17(2)15-22(24(29)26-21(16-25)13-14-30-3)27-23(28)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17,21-22H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide?
N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide has a molecular weight of 423.58 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 127052308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).