tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate

C24H43NO5 — CID 10320219

IUPACtert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate
SMILESCC(C)C(=O)C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H43NO5/c1-17(2)20(26)16-21(29-22-13-9-10-14-28-22)19(15-18-11-7-6-8-12-18)25-23(27)30-24(3,4)5/h17-19,21-22H,6-16H2,1-5H3,(H,25,27)/t19-,21-,22?/m0/s1
InChIKeyVEZQQNBWOCIDNX-QUCQDJGISA-N
MW425.61 g/mol
LogP5.38
Rot. Bonds9

About tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate (PubChem CID 10320219) has the molecular formula C24H43NO5 and a molecular weight of 425.61 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate
PubChem CID10320219
Molecular FormulaC24H43NO5
Molecular Weight425.61 g/mol
Exact Mass425.31
IUPAC Nametert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate
SMILESCC(C)C(=O)C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H43NO5/c1-17(2)20(26)16-21(29-22-13-9-10-14-28-22)19(15-18-11-7-6-8-12-18)25-23(27)30-24(3,4)5/h17-19,21-22H,6-16H2,1-5H3,(H,25,27)/t19-,21-,22?/m0/s1
InChIKeyVEZQQNBWOCIDNX-QUCQDJGISA-N
XLogP5.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate (CID 10320219) is tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate is CC(C)C(=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-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
The InChIKey is VEZQQNBWOCIDNX-QUCQDJGISA-N. The full InChI is InChI=1S/C24H43NO5/c1-17(2)20(26)16-21(29-22-13-9-10-14-28-22)19(15-18-11-7-6-8-12-18)25-23(27)30-24(3,4)5/h17-19,21-22H,6-16H2,1-5H3,(H,25,27)/t19-,21-,22?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate has a molecular weight of 425.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-cyclohexyl-6-methyl-3-(oxan-2-yloxy)-5-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 10320219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).