(2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

C28H50N4O3 — CID 10141235

IUPAC(2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
SMILESCCCCNC(=O)C[C@H]1CN(CC2CCCCC2)C(=O)[C@H](CC(C)C)N1C(=O)NC1CCCCC1
InChIInChI=1S/C28H50N4O3/c1-4-5-16-29-26(33)18-24-20-31(19-22-12-8-6-9-13-22)27(34)25(17-21(2)3)32(24)28(35)30-23-14-10-7-11-15-23/h21-25H,4-20H2,1-3H3,(H,29,33)(H,30,35)/t24-,25-/m0/s1
InChIKeyFHKOSIMEDVMVJR-DQEYMECFSA-N
MW490.73 g/mol
LogP4.84
Rot. Bonds10

About (2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

(2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide (PubChem CID 10141235) has the molecular formula C28H50N4O3 and a molecular weight of 490.73 g/mol. Its IUPAC name is (2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
PubChem CID10141235
Molecular FormulaC28H50N4O3
Molecular Weight490.73 g/mol
Exact Mass490.39
IUPAC Name(2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
SMILESCCCCNC(=O)C[C@H]1CN(CC2CCCCC2)C(=O)[C@H](CC(C)C)N1C(=O)NC1CCCCC1
InChIInChI=1S/C28H50N4O3/c1-4-5-16-29-26(33)18-24-20-31(19-22-12-8-6-9-13-22)27(34)25(17-21(2)3)32(24)28(35)30-23-14-10-7-11-15-23/h21-25H,4-20H2,1-3H3,(H,29,33)(H,30,35)/t24-,25-/m0/s1
InChIKeyFHKOSIMEDVMVJR-DQEYMECFSA-N
XLogP4.84
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 70151179
2-cyclohexyl-N-octylacetamide
CID 3547359
N-butyl-2-(2-cyclohexylethylamino)acetamide
CID 60976119
(7S,9aR)-N-cyclohexyl-8-methyl-7-(2-methylpropyl)-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56854247
(6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide
CID 12050480
N'-cyclopentyl-N-pentylpropanediamide
CID 108942192
4-N-butyl-1-N-cyclohexylpiperidine-1,4-dicarboxamide
CID 3216036
N-cyclohexyl-4-[2-oxo-2-[[(3R)-3-pyrrolidin-1-ylbutyl]amino]ethyl]piperidine-1-carboxamide
CID 95065264
N-butyl-2-[[(1R)-1-cyclohexylethyl]amino]acetamide
CID 81384625
N-cyclohexyl-2-(hexadecylamino)acetamide
CID 54808904
N'-cyclododecyl-N-(3-methylbutyl)butanediamide
CID 3884403
N-(3-butoxypropyl)-2-cyclopentylacetamide
CID 78785153

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide (CID 10141235) is (2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide is CCCCNC(=O)C[C@H]1CN(CC2CCCCC2)C(=O)[C@H](CC(C)C)N1C(=O)NC1CCCCC1.
What is the InChIKey of (2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is FHKOSIMEDVMVJR-DQEYMECFSA-N. The full InChI is InChI=1S/C28H50N4O3/c1-4-5-16-29-26(33)18-24-20-31(19-22-12-8-6-9-13-22)27(34)25(17-21(2)3)32(24)28(35)30-23-14-10-7-11-15-23/h21-25H,4-20H2,1-3H3,(H,29,33)(H,30,35)/t24-,25-/m0/s1.
What are the key properties of (2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
(2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 490.73 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 10141235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).