N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide

C30H42N2O3S — CID 18666597

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C(CCCc1ccccc1)C(O)CS
InChIInChI=1S/C30H42N2O3S/c33-28(22-36)26(18-10-17-23-11-4-1-5-12-23)29(34)32-27(21-25-15-8-3-9-16-25)30(35)31-20-19-24-13-6-2-7-14-24/h1-2,4-7,11-14,25-28,33,36H,3,8-10,15-22H2,(H,31,35)(H,32,34)/t26?,27-,28?/m0/s1
InChIKeyIMJNDIHWKZAXJD-XLQDAESGSA-N
MW510.74 g/mol
LogP4.73
Rot. Bonds14

About N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide

N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide (PubChem CID 18666597) has the molecular formula C30H42N2O3S and a molecular weight of 510.74 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide
PubChem CID18666597
Molecular FormulaC30H42N2O3S
Molecular Weight510.74 g/mol
Exact Mass510.29
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C(CCCc1ccccc1)C(O)CS
InChIInChI=1S/C30H42N2O3S/c33-28(22-36)26(18-10-17-23-11-4-1-5-12-23)29(34)32-27(21-25-15-8-3-9-16-25)30(35)31-20-19-24-13-6-2-7-14-24/h1-2,4-7,11-14,25-28,33,36H,3,8-10,15-22H2,(H,31,35)(H,32,34)/t26?,27-,28?/m0/s1
InChIKeyIMJNDIHWKZAXJD-XLQDAESGSA-N
XLogP4.73
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.74
LogP ≤ 54.73
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)-5-phenylpentanamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide (CID 18666597) is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C(CCCc1ccccc1)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)-5-phenylpentanamide?
The InChIKey is IMJNDIHWKZAXJD-XLQDAESGSA-N. The full InChI is InChI=1S/C30H42N2O3S/c33-28(22-36)26(18-10-17-23-11-4-1-5-12-23)29(34)32-27(21-25-15-8-3-9-16-25)30(35)31-20-19-24-13-6-2-7-14-24/h1-2,4-7,11-14,25-28,33,36H,3,8-10,15-22H2,(H,31,35)(H,32,34)/t26?,27-,28?/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)-5-phenylpentanamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)-5-phenylpentanamide has a molecular weight of 510.74 g/mol, XLogP of 4.73, 14 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)-5-phenylpentanamide is sourced from PubChem (CID 18666597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).