cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide

C21H38N4O3 — CID 58165960

IUPACcis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(CCN1CCN(CC(N)=O)CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C21H38N4O3/c1-21(2,3)19(27)16-7-5-6-8-17(16)20(28)23(4)9-10-24-11-13-25(14-12-24)15-18(22)26/h16-17H,5-15H2,1-4H3,(H2,22,26)/t16-,17+/m1/s1
InChIKeyLPBODOFLXJCYRW-SJORKVTESA-N
MW394.56 g/mol
LogP0.97
Rot. Bonds7

About cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide

cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide (PubChem CID 58165960) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide
PubChem CID58165960
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Namecis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(CCN1CCN(CC(N)=O)CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C21H38N4O3/c1-21(2,3)19(27)16-7-5-6-8-17(16)20(28)23(4)9-10-24-11-13-25(14-12-24)15-18(22)26/h16-17H,5-15H2,1-4H3,(H2,22,26)/t16-,17+/m1/s1
InChIKeyLPBODOFLXJCYRW-SJORKVTESA-N
XLogP0.97
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide (CID 58165960) is cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide is CN(CCN1CCN(CC(N)=O)CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)C(C)(C)C.
What is the InChIKey of cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
The InChIKey is LPBODOFLXJCYRW-SJORKVTESA-N. The full InChI is InChI=1S/C21H38N4O3/c1-21(2,3)19(27)16-7-5-6-8-17(16)20(28)23(4)9-10-24-11-13-25(14-12-24)15-18(22)26/h16-17H,5-15H2,1-4H3,(H2,22,26)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide has a molecular weight of 394.56 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 58165960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).