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

C25H40N2O3S — CID 18666601

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C(O)CS
InChIInChI=1S/C25H40N2O3S/c1-18(2)15-21(23(28)17-31)24(29)27-22(16-20-11-7-4-8-12-20)25(30)26-14-13-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-23,28,31H,4,7-8,11-17H2,1-2H3,(H,26,30)(H,27,29)/t21?,22-,23?/m0/s1
InChIKeySURPMIPINKUUFC-KOENEWCDSA-N
MW448.67 g/mol
LogP3.75
Rot. Bonds12

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

N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide (PubChem CID 18666601) has the molecular formula C25H40N2O3S and a molecular weight of 448.67 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide
PubChem CID18666601
Molecular FormulaC25H40N2O3S
Molecular Weight448.67 g/mol
Exact Mass448.28
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C(O)CS
InChIInChI=1S/C25H40N2O3S/c1-18(2)15-21(23(28)17-31)24(29)27-22(16-20-11-7-4-8-12-20)25(30)26-14-13-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-23,28,31H,4,7-8,11-17H2,1-2H3,(H,26,30)(H,27,29)/t21?,22-,23?/m0/s1
InChIKeySURPMIPINKUUFC-KOENEWCDSA-N
XLogP3.75
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide (CID 18666601) is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide is CC(C)CC(C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C(O)CS.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide?
The InChIKey is SURPMIPINKUUFC-KOENEWCDSA-N. The full InChI is InChI=1S/C25H40N2O3S/c1-18(2)15-21(23(28)17-31)24(29)27-22(16-20-11-7-4-8-12-20)25(30)26-14-13-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-23,28,31H,4,7-8,11-17H2,1-2H3,(H,26,30)(H,27,29)/t21?,22-,23?/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide has a molecular weight of 448.67 g/mol, XLogP of 3.75, 12 rotatable bonds, 4 hydrogen bond donors, and 4 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-(1-hydroxy-2-sulfanylethyl)-4-methylpentanamide is sourced from PubChem (CID 18666601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).