(4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide

C22H38N2O4 — CID 2301711

IUPAC(4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide
SMILESCC(C)(C)C1(C)O[C@H](C(=O)NC2CCCCC2)[C@@H](C(=O)NC2CCCCC2)O1
InChIInChI=1S/C22H38N2O4/c1-21(2,3)22(4)27-17(19(25)23-15-11-7-5-8-12-15)18(28-22)20(26)24-16-13-9-6-10-14-16/h15-18H,5-14H2,1-4H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1
InChIKeySCGCDSVDKCMODA-ROUUACIJSA-N
MW394.56 g/mol
LogP3.43
Rot. Bonds4

About (4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide

(4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide (PubChem CID 2301711) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is (4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide.

Molecular Properties

Compound Name(4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide
PubChem CID2301711
Molecular FormulaC22H38N2O4
Molecular Weight394.56 g/mol
Exact Mass394.28
IUPAC Name(4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide
SMILESCC(C)(C)C1(C)O[C@H](C(=O)NC2CCCCC2)[C@@H](C(=O)NC2CCCCC2)O1
InChIInChI=1S/C22H38N2O4/c1-21(2,3)22(4)27-17(19(25)23-15-11-7-5-8-12-15)18(28-22)20(26)24-16-13-9-6-10-14-16/h15-18H,5-14H2,1-4H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1
InChIKeySCGCDSVDKCMODA-ROUUACIJSA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-4-N,5-N-dicyclohexyl-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxamide
CID 981369
N-cyclopentyl-2,2-dimethylcyclopropane-1-carboxamide
CID 103837196
N-cyclohexyl-1-methylcyclopropane-1-carboxamide
CID 130162659
N,N'-di(cycloheptyl)-2,2-dimethylpropanediamide
CID 108966069
3-(cyclohexylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834981
cis-(1R,3S)-3-(cyclooctylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091608
1-N,4-N-dicyclohexylcyclohexane-1,4-dicarboxamide
CID 2982201
N-cycloheptylcycloheptanecarboxamide
CID 129091005
N-cyclodecylcyclododecanecarboxamide
CID 135182352
N-cyclohexyloxirane-2-carboxamide
CID 560327
(4R)-N-cyclohexyl-2,2-dimethyloxane-4-carboxamide
CID 929884
N-cyclohexyl-2,2,6,6-tetramethylpiperidine-4-carboxamide
CID 90092330

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide?
The IUPAC name of (4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide (CID 2301711) is (4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide.
What is the SMILES notation for (4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide?
The canonical SMILES for (4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide is CC(C)(C)C1(C)O[C@H](C(=O)NC2CCCCC2)[C@@H](C(=O)NC2CCCCC2)O1.
What is the InChIKey of (4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide?
The InChIKey is SCGCDSVDKCMODA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H38N2O4/c1-21(2,3)22(4)27-17(19(25)23-15-11-7-5-8-12-15)18(28-22)20(26)24-16-13-9-6-10-14-16/h15-18H,5-14H2,1-4H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide?
(4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide has a molecular weight of 394.56 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide is sourced from PubChem (CID 2301711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).