N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide

C26H42N2O3S — CID 18666605

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide
SMILESCC(C)CC(CC(O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C26H42N2O3S/c1-19(2)15-22(17-23(29)18-32)25(30)28-24(16-21-11-7-4-8-12-21)26(31)27-14-13-20-9-5-3-6-10-20/h3,5-6,9-10,19,21-24,29,32H,4,7-8,11-18H2,1-2H3,(H,27,31)(H,28,30)/t22?,23?,24-/m0/s1
InChIKeyVLNWWKLOFKUGIU-VHYCJAOWSA-N
MW462.70 g/mol
LogP4.14
Rot. Bonds13

About N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide

N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide (PubChem CID 18666605) has the molecular formula C26H42N2O3S and a molecular weight of 462.70 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide
PubChem CID18666605
Molecular FormulaC26H42N2O3S
Molecular Weight462.70 g/mol
Exact Mass462.29
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide
SMILESCC(C)CC(CC(O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C26H42N2O3S/c1-19(2)15-22(17-23(29)18-32)25(30)28-24(16-21-11-7-4-8-12-21)26(31)27-14-13-20-9-5-3-6-10-20/h3,5-6,9-10,19,21-24,29,32H,4,7-8,11-18H2,1-2H3,(H,27,31)(H,28,30)/t22?,23?,24-/m0/s1
InChIKeyVLNWWKLOFKUGIU-VHYCJAOWSA-N
XLogP4.14
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.70
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-methyl-2-(2-sulfanylethyl)pentanamide
CID 18666607
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
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
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
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 10629482
(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387399
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide (CID 18666605) is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide is CC(C)CC(CC(O)CS)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-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide?
The InChIKey is VLNWWKLOFKUGIU-VHYCJAOWSA-N. The full InChI is InChI=1S/C26H42N2O3S/c1-19(2)15-22(17-23(29)18-32)25(30)28-24(16-21-11-7-4-8-12-21)26(31)27-14-13-20-9-5-3-6-10-20/h3,5-6,9-10,19,21-24,29,32H,4,7-8,11-18H2,1-2H3,(H,27,31)(H,28,30)/t22?,23?,24-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide has a molecular weight of 462.70 g/mol, XLogP of 4.14, 13 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]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide is sourced from PubChem (CID 18666605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).