tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate

C23H42N2O4S — CID 87823658

IUPACtert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate
SMILESCOC1CCC(CN(SC)C(=O)[C@@H](CC2CCCCC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H42N2O4S/c1-23(2,3)29-22(27)24-20(15-17-9-7-6-8-10-17)21(26)25(30-5)16-18-11-13-19(28-4)14-12-18/h17-20H,6-16H2,1-5H3,(H,24,27)/t18?,19?,20-/m1/s1
InChIKeyVFNVGNXVYSQWKD-SOAGJPPSSA-N
MW442.67 g/mol
LogP5.16
Rot. Bonds8

About tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 87823658) has the molecular formula C23H42N2O4S and a molecular weight of 442.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate
PubChem CID87823658
Molecular FormulaC23H42N2O4S
Molecular Weight442.67 g/mol
Exact Mass442.29
IUPAC Nametert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate
SMILESCOC1CCC(CN(SC)C(=O)[C@@H](CC2CCCCC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H42N2O4S/c1-23(2,3)29-22(27)24-20(15-17-9-7-6-8-10-17)21(26)25(30-5)16-18-11-13-19(28-4)14-12-18/h17-20H,6-16H2,1-5H3,(H,24,27)/t18?,19?,20-/m1/s1
InChIKeyVFNVGNXVYSQWKD-SOAGJPPSSA-N
XLogP5.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate (CID 87823658) is tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate is COC1CCC(CN(SC)C(=O)[C@@H](CC2CCCCC2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VFNVGNXVYSQWKD-SOAGJPPSSA-N. The full InChI is InChI=1S/C23H42N2O4S/c1-23(2,3)29-22(27)24-20(15-17-9-7-6-8-10-17)21(26)25(30-5)16-18-11-13-19(28-4)14-12-18/h17-20H,6-16H2,1-5H3,(H,24,27)/t18?,19?,20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 442.67 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87823658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).