tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate

C23H42N2O4S — CID 58783503

IUPACtert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate
SMILESCOC1CCC(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H42N2O4S/c1-23(2,3)29-22(27)25-20(16-30-15-18-8-6-5-7-9-18)21(26)24-14-17-10-12-19(28-4)13-11-17/h17-20H,5-16H2,1-4H3,(H,24,26)(H,25,27)/t17?,19?,20-/m0/s1
InChIKeyPTIDVLQICFPOLX-UUKMXZOPSA-N
MW442.67 g/mol
LogP4.51
Rot. Bonds9

About tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 58783503) has the molecular formula C23H42N2O4S and a molecular weight of 442.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID58783503
Molecular FormulaC23H42N2O4S
Molecular Weight442.67 g/mol
Exact Mass442.29
IUPAC Nametert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate
SMILESCOC1CCC(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H42N2O4S/c1-23(2,3)29-22(27)25-20(16-30-15-18-8-6-5-7-9-18)21(26)24-14-17-10-12-19(28-4)13-11-17/h17-20H,5-16H2,1-4H3,(H,24,26)(H,25,27)/t17?,19?,20-/m0/s1
InChIKeyPTIDVLQICFPOLX-UUKMXZOPSA-N
XLogP4.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate
CID 87823658
tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 18173426
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate
CID 58783511
tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamate
CID 67038034
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 58783471
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate (CID 58783503) is tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate is COC1CCC(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PTIDVLQICFPOLX-UUKMXZOPSA-N. The full InChI is InChI=1S/C23H42N2O4S/c1-23(2,3)29-22(27)25-20(16-30-15-18-8-6-5-7-9-18)21(26)24-14-17-10-12-19(28-4)13-11-17/h17-20H,5-16H2,1-4H3,(H,24,26)(H,25,27)/t17?,19?,20-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 442.67 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58783503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).