tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate

C25H46N2O5 — CID 10049641

IUPACtert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate
SMILESCN(C)CCC(=O)C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H46N2O5/c1-25(2,3)32-24(29)26-21(17-19-11-7-6-8-12-19)22(18-20(28)14-15-27(4)5)31-23-13-9-10-16-30-23/h19,21-23H,6-18H2,1-5H3,(H,26,29)/t21-,22-,23?/m0/s1
InChIKeyJIJBNJHBSOUOJR-OJSMNCEXSA-N
MW454.65 g/mol
LogP4.67
Rot. Bonds11

About tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate (PubChem CID 10049641) has the molecular formula C25H46N2O5 and a molecular weight of 454.65 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate
PubChem CID10049641
Molecular FormulaC25H46N2O5
Molecular Weight454.65 g/mol
Exact Mass454.34
IUPAC Nametert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate
SMILESCN(C)CCC(=O)C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H46N2O5/c1-25(2,3)32-24(29)26-21(17-19-11-7-6-8-12-19)22(18-20(28)14-15-27(4)5)31-23-13-9-10-16-30-23/h19,21-23H,6-18H2,1-5H3,(H,26,29)/t21-,22-,23?/m0/s1
InChIKeyJIJBNJHBSOUOJR-OJSMNCEXSA-N
XLogP4.67
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate (CID 10049641) is tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate is CN(C)CCC(=O)C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
The InChIKey is JIJBNJHBSOUOJR-OJSMNCEXSA-N. The full InChI is InChI=1S/C25H46N2O5/c1-25(2,3)32-24(29)26-21(17-19-11-7-6-8-12-19)22(18-20(28)14-15-27(4)5)31-23-13-9-10-16-30-23/h19,21-23H,6-18H2,1-5H3,(H,26,29)/t21-,22-,23?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate has a molecular weight of 454.65 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-cyclohexyl-7-(dimethylamino)-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 10049641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).