N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide

C25H40N2O2S — CID 21311155

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide
SMILESCCC(SCC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H40N2O2S/c1-4-23(30-18-19(2)3)25(29)27-22(17-21-13-9-6-10-14-21)24(28)26-16-15-20-11-7-5-8-12-20/h5,7-8,11-12,19,21-23H,4,6,9-10,13-18H2,1-3H3,(H,26,28)(H,27,29)/t22-,23?/m0/s1
InChIKeyNLAJJRDARLRQKA-NQCNTLBGSA-N
MW432.67 g/mol
LogP4.97
Rot. Bonds12

About N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide

N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide (PubChem CID 21311155) has the molecular formula C25H40N2O2S and a molecular weight of 432.67 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide
PubChem CID21311155
Molecular FormulaC25H40N2O2S
Molecular Weight432.67 g/mol
Exact Mass432.28
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide
SMILESCCC(SCC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H40N2O2S/c1-4-23(30-18-19(2)3)25(29)27-22(17-21-13-9-6-10-14-21)24(28)26-16-15-20-11-7-5-8-12-20/h5,7-8,11-12,19,21-23H,4,6,9-10,13-18H2,1-3H3,(H,26,28)(H,27,29)/t22-,23?/m0/s1
InChIKeyNLAJJRDARLRQKA-NQCNTLBGSA-N
XLogP4.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.67
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide with MolForge

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Related Compounds

N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide
CID 18666607
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide
CID 18666605
N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 22422546
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387399
S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate
CID 10182676
N-[4-methyl-5-oxo-5-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 67327174
2-acetamido-2-cyclopentyl-N-(2-phenylethyl)acetamide
CID 51271986
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
2-[4-[2-[(3-cyclopentyl-2-methylpropanoyl)amino]ethyl]phenoxy]acetic acid
CID 119255457
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(propanoylamino)propanamide
CID 71185589
(2R)-2,5-diamino-N-[(2S)-4-cyclohexyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]pentanamide
CID 20662149

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide (CID 21311155) is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide is CCC(SCC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide?
The InChIKey is NLAJJRDARLRQKA-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H40N2O2S/c1-4-23(30-18-19(2)3)25(29)27-22(17-21-13-9-6-10-14-21)24(28)26-16-15-20-11-7-5-8-12-20/h5,7-8,11-12,19,21-23H,4,6,9-10,13-18H2,1-3H3,(H,26,28)(H,27,29)/t22-,23?/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide has a molecular weight of 432.67 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide is sourced from PubChem (CID 21311155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).