(2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide

C25H38N2O5S — CID 87823631

IUPAC(2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCOc1ccc(CNC(=O)[C@@](N)(CS(=O)(=O)CC2CCCCC2)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C25H38N2O5S/c1-32-22-14-12-19(13-15-22)16-27-24(29)25(26,23(28)21-10-6-3-7-11-21)18-33(30,31)17-20-8-4-2-5-9-20/h12-15,20-21H,2-11,16-18,26H2,1H3,(H,27,29)/t25-/m1/s1
InChIKeyIBVUUUZNLSEDRK-RUZDIDTESA-N
MW478.66 g/mol
LogP3.15
Rot. Bonds10

About (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide

(2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide (PubChem CID 87823631) has the molecular formula C25H38N2O5S and a molecular weight of 478.66 g/mol. Its IUPAC name is (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
PubChem CID87823631
Molecular FormulaC25H38N2O5S
Molecular Weight478.66 g/mol
Exact Mass478.25
IUPAC Name(2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCOc1ccc(CNC(=O)[C@@](N)(CS(=O)(=O)CC2CCCCC2)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C25H38N2O5S/c1-32-22-14-12-19(13-15-22)16-27-24(29)25(26,23(28)21-10-6-3-7-11-21)18-33(30,31)17-20-8-4-2-5-9-20/h12-15,20-21H,2-11,16-18,26H2,1H3,(H,27,29)/t25-/m1/s1
InChIKeyIBVUUUZNLSEDRK-RUZDIDTESA-N
XLogP3.15
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide with MolForge

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Related Compounds

tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate
CID 69414052
2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate
CID 87822836
(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
CID 87824143
4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
CID 87824026
cyclooctyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9265502
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]butanamide
CID 15516889
(2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 87823722
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
2-[(2-tert-butylcyclohexyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 55698129
3-amino-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 115161488
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740
(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The IUPAC name of (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide (CID 87823631) is (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide.
What is the SMILES notation for (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The canonical SMILES for (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide is COc1ccc(CNC(=O)[C@@](N)(CS(=O)(=O)CC2CCCCC2)C(=O)C2CCCCC2)cc1.
What is the InChIKey of (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The InChIKey is IBVUUUZNLSEDRK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H38N2O5S/c1-32-22-14-12-19(13-15-22)16-27-24(29)25(26,23(28)21-10-6-3-7-11-21)18-33(30,31)17-20-8-4-2-5-9-20/h12-15,20-21H,2-11,16-18,26H2,1H3,(H,27,29)/t25-/m1/s1.
What are the key properties of (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
(2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide has a molecular weight of 478.66 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide is sourced from PubChem (CID 87823631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).