(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide

C26H42N4O2 — CID 57401193

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCCN(CCc2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C26H42N4O2/c1-20(27-2)25(31)29-24(22-13-7-4-8-14-22)26(32)28-23-15-9-10-17-30(19-23)18-16-21-11-5-3-6-12-21/h3,5-6,11-12,20,22-24,27H,4,7-10,13-19H2,1-2H3,(H,28,32)(H,29,31)/t20-,23-,24-/m0/s1
InChIKeyCAFLULIZDAEVDZ-OYDLWJJNSA-N
MW442.65 g/mol
LogP2.87
Rot. Bonds9

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide (PubChem CID 57401193) has the molecular formula C26H42N4O2 and a molecular weight of 442.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide
PubChem CID57401193
Molecular FormulaC26H42N4O2
Molecular Weight442.65 g/mol
Exact Mass442.33
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCCN(CCc2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C26H42N4O2/c1-20(27-2)25(31)29-24(22-13-7-4-8-14-22)26(32)28-23-15-9-10-17-30(19-23)18-16-21-11-5-3-6-12-21/h3,5-6,11-12,20,22-24,27H,4,7-10,13-19H2,1-2H3,(H,28,32)(H,29,31)/t20-,23-,24-/m0/s1
InChIKeyCAFLULIZDAEVDZ-OYDLWJJNSA-N
XLogP2.87
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide
CID 57395974
(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
(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
(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
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
(2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340513
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-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 53329492
(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
N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429
(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
3-(2-oxoazepan-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 45228344

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide (CID 57401193) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCCN(CCc2ccccc2)C1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide?
The InChIKey is CAFLULIZDAEVDZ-OYDLWJJNSA-N. The full InChI is InChI=1S/C26H42N4O2/c1-20(27-2)25(31)29-24(22-13-7-4-8-14-22)26(32)28-23-15-9-10-17-30(19-23)18-16-21-11-5-3-6-12-21/h3,5-6,11-12,20,22-24,27H,4,7-10,13-19H2,1-2H3,(H,28,32)(H,29,31)/t20-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide has a molecular weight of 442.65 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 57401193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).