2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate

C23H36N2O3S — CID 87822836

IUPAC2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)OCC(C)C)cc1
InChIInChI=1S/C23H36N2O3S/c1-17(2)16-28-23(26)25-21(14-11-18-7-5-4-6-8-18)22(29)24-15-19-9-12-20(27-3)13-10-19/h9-10,12-13,17-18,21H,4-8,11,14-16H2,1-3H3,(H,24,29)(H,25,26)/t21-/m1/s1
InChIKeyNCNZSCWLVFMNNW-OAQYLSRUSA-N
MW420.62 g/mol
LogP5.22
Rot. Bonds10

About 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate

2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate (PubChem CID 87822836) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate
PubChem CID87822836
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Name2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)OCC(C)C)cc1
InChIInChI=1S/C23H36N2O3S/c1-17(2)16-28-23(26)25-21(14-11-18-7-5-4-6-8-18)22(29)24-15-19-9-12-20(27-3)13-10-19/h9-10,12-13,17-18,21H,4-8,11,14-16H2,1-3H3,(H,24,29)(H,25,26)/t21-/m1/s1
InChIKeyNCNZSCWLVFMNNW-OAQYLSRUSA-N
XLogP5.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate with MolForge

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Related Compounds

4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
CID 87824026
(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
CID 87824143
2-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazole-4-carboxamide
CID 87822915
N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide
CID 87823899
(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 87822289
(4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 87737025
(2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 87823631
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]butanamide
CID 15516889
(4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 87786926
(2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 87823722
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
CID 118088621

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate (CID 87822836) is 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate is COc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate?
The InChIKey is NCNZSCWLVFMNNW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H36N2O3S/c1-17(2)16-28-23(26)25-21(14-11-18-7-5-4-6-8-18)22(29)24-15-19-9-12-20(27-3)13-10-19/h9-10,12-13,17-18,21H,4-8,11,14-16H2,1-3H3,(H,24,29)(H,25,26)/t21-/m1/s1.
What are the key properties of 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate?
2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate has a molecular weight of 420.62 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate is sourced from PubChem (CID 87822836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).