N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide

C25H40N2O2S — CID 18666607

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide
SMILESCC(C)CC(CCS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H40N2O2S/c1-19(2)17-22(14-16-30)24(28)27-23(18-21-11-7-4-8-12-21)25(29)26-15-13-20-9-5-3-6-10-20/h3,5-6,9-10,19,21-23,30H,4,7-8,11-18H2,1-2H3,(H,26,29)(H,27,28)/t22?,23-/m0/s1
InChIKeyGRRCQDZFWNKUGQ-WCSIJFPASA-N
MW432.67 g/mol
LogP4.78
Rot. Bonds12

About N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide

N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide (PubChem CID 18666607) 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]-4-methyl-2-(2-sulfanylethyl)pentanamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide
PubChem CID18666607
Molecular FormulaC25H40N2O2S
Molecular Weight432.67 g/mol
Exact Mass432.28
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide
SMILESCC(C)CC(CCS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H40N2O2S/c1-19(2)17-22(14-16-30)24(28)27-23(18-21-11-7-4-8-12-21)25(29)26-15-13-20-9-5-3-6-10-20/h3,5-6,9-10,19,21-23,30H,4,7-8,11-18H2,1-2H3,(H,26,29)(H,27,28)/t22?,23-/m0/s1
InChIKeyGRRCQDZFWNKUGQ-WCSIJFPASA-N
XLogP4.78
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.67
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide
CID 18666605
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide
CID 21311155
N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 22422546
N-[4-methyl-5-oxo-5-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 67327174
2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
CID 70426452
2-acetamido-2-cyclopentyl-N-(2-phenylethyl)acetamide
CID 51271986
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 18611910
(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
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-1-[2-(4-methylphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 507561
2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide (CID 18666607) is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide is CC(C)CC(CCS)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]-4-methyl-2-(2-sulfanylethyl)pentanamide?
The InChIKey is GRRCQDZFWNKUGQ-WCSIJFPASA-N. The full InChI is InChI=1S/C25H40N2O2S/c1-19(2)17-22(14-16-30)24(28)27-23(18-21-11-7-4-8-12-21)25(29)26-15-13-20-9-5-3-6-10-20/h3,5-6,9-10,19,21-23,30H,4,7-8,11-18H2,1-2H3,(H,26,29)(H,27,28)/t22?,23-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide has a molecular weight of 432.67 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 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]-4-methyl-2-(2-sulfanylethyl)pentanamide is sourced from PubChem (CID 18666607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).