(3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide

C21H38N4O3 — CID 52504181

IUPAC(3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide
SMILESCCCCCCNC(=O)[C@H]1CCCN([C@@H](C)C(=O)NC(=O)NC2CCCC2)C1
InChIInChI=1S/C21H38N4O3/c1-3-4-5-8-13-22-20(27)17-10-9-14-25(15-17)16(2)19(26)24-21(28)23-18-11-6-7-12-18/h16-18H,3-15H2,1-2H3,(H,22,27)(H2,23,24,26,28)/t16-,17-/m0/s1
InChIKeyKKDLEAUSLUPKIY-IRXDYDNUSA-N
MW394.56 g/mol
LogP2.55
Rot. Bonds9

About (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide

(3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide (PubChem CID 52504181) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide
PubChem CID52504181
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Name(3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide
SMILESCCCCCCNC(=O)[C@H]1CCCN([C@@H](C)C(=O)NC(=O)NC2CCCC2)C1
InChIInChI=1S/C21H38N4O3/c1-3-4-5-8-13-22-20(27)17-10-9-14-25(15-17)16(2)19(26)24-21(28)23-18-11-6-7-12-18/h16-18H,3-15H2,1-2H3,(H,22,27)(H2,23,24,26,28)/t16-,17-/m0/s1
InChIKeyKKDLEAUSLUPKIY-IRXDYDNUSA-N
XLogP2.55
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-cyclohexyl-1-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 52508761
ethyl 1-[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631177
N-butyl-2-[3-(methylamino)piperidin-1-yl]propanamide
CID 55086301
1-benzhydryl-N-octylpiperidine-3-carboxamide
CID 58022649
(2R)-N-(cyclopropylcarbamoyl)-2-[(3S)-3-hydroxypiperidin-1-yl]propanamide
CID 94185282
1-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-N-propylpiperidine-3-carboxamide
CID 49440809
4-N-butyl-1-N-cyclohexylpiperidine-1,4-dicarboxamide
CID 3216036
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 49444435
(3R)-N-heptyl-1-propylsulfonylpiperidine-3-carboxamide
CID 98365618
(3S)-N-heptyl-1-propylsulfonylpiperidine-3-carboxamide
CID 98365619
(3S)-1-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 8543236
N-(2-aminoethyl)-1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide;hydrochloride
CID 119917040

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide (CID 52504181) is (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide is CCCCCCNC(=O)[C@H]1CCCN([C@@H](C)C(=O)NC(=O)NC2CCCC2)C1.
What is the InChIKey of (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide?
The InChIKey is KKDLEAUSLUPKIY-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-3-4-5-8-13-22-20(27)17-10-9-14-25(15-17)16(2)19(26)24-21(28)23-18-11-6-7-12-18/h16-18H,3-15H2,1-2H3,(H,22,27)(H2,23,24,26,28)/t16-,17-/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide?
(3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide has a molecular weight of 394.56 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]-N-hexylpiperidine-3-carboxamide is sourced from PubChem (CID 52504181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).