(2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide

C26H42N4O2 — CID 57395974

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@H]1CCCN(CCc2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C26H42N4O2/c1-20(27-2)25(31)28-24(22-13-8-5-9-14-22)26(32)29(3)23-15-10-17-30(19-23)18-16-21-11-6-4-7-12-21/h4,6-7,11-12,20,22-24,27H,5,8-10,13-19H2,1-3H3,(H,28,31)/t20-,23-,24-/m0/s1
InChIKeyRWKIHDWZCLNFLG-OYDLWJJNSA-N
MW442.65 g/mol
LogP2.82
Rot. Bonds9

About (2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 57395974) has the molecular formula C26H42N4O2 and a molecular weight of 442.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID57395974
Molecular FormulaC26H42N4O2
Molecular Weight442.65 g/mol
Exact Mass442.33
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@H]1CCCN(CCc2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C26H42N4O2/c1-20(27-2)25(31)28-24(22-13-8-5-9-14-22)26(32)29(3)23-15-10-17-30(19-23)18-16-21-11-6-4-7-12-21/h4,6-7,11-12,20,22-24,27H,5,8-10,13-19H2,1-3H3,(H,28,31)/t20-,23-,24-/m0/s1
InChIKeyRWKIHDWZCLNFLG-OYDLWJJNSA-N
XLogP2.82
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide
CID 57401193
(2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide
CID 167077695
N-[1-cyclohexyl-2-oxo-2-[7-(2-phenylethyl)-2,3,3a,4,5,6-hexahydropyrrolo[2,3-c]azepin-1-yl]ethyl]-2-(methylamino)propanamide
CID 67109365
(2R)-N-[(1S)-2-[(3aR,7aS)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11525646
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide
CID 171801894
4-acetyl-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45196763
N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-4-carboxamide
CID 45230724
N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]cyclopentene-1-carboxamide
CID 45191222
N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 68927657
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
(2S)-2-amino-N-[(3R)-1-benzylpiperidin-3-yl]-N,3-dimethylbutanamide
CID 66563977
(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 58491563

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide (CID 57395974) is (2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@H]1CCCN(CCc2ccccc2)C1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is RWKIHDWZCLNFLG-OYDLWJJNSA-N. The full InChI is InChI=1S/C26H42N4O2/c1-20(27-2)25(31)28-24(22-13-8-5-9-14-22)26(32)29(3)23-15-10-17-30(19-23)18-16-21-11-6-4-7-12-21/h4,6-7,11-12,20,22-24,27H,5,8-10,13-19H2,1-3H3,(H,28,31)/t20-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 442.65 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 57395974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).