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

C28H42N4O2 — CID 67109365

IUPACN-[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
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2CCCN(CCc3ccccc3)C=C21)C1CCCCC1
InChIInChI=1S/C28H42N4O2/c1-21(29-2)27(33)30-26(24-12-7-4-8-13-24)28(34)32-19-16-23-14-9-17-31(20-25(23)32)18-15-22-10-5-3-6-11-22/h3,5-6,10-11,20-21,23-24,26,29H,4,7-9,12-19H2,1-2H3,(H,30,33)
InChIKeyOULQURPDSPQLJO-UHFFFAOYSA-N
MW466.67 g/mol
LogP3.69
Rot. Bonds8

About 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

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 (PubChem CID 67109365) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID67109365
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC NameN-[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
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2CCCN(CCc3ccccc3)C=C21)C1CCCCC1
InChIInChI=1S/C28H42N4O2/c1-21(29-2)27(33)30-26(24-12-7-4-8-13-24)28(34)32-19-16-23-14-9-17-31(20-25(23)32)18-15-22-10-5-3-6-11-22/h3,5-6,10-11,20-21,23-24,26,29H,4,7-9,12-19H2,1-2H3,(H,30,33)
InChIKeyOULQURPDSPQLJO-UHFFFAOYSA-N
XLogP3.69
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 53.69
H-Bond Donors ≤ 52
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-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide
CID 57401193
(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)-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
(2S)-N-[(1S)-2-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-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 53340637
(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
N-[2-(3,3a,4,5-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 67407234
(2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-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 53340639
(2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 142708852
(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
(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(3-phenylpropyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 67347268
(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-7-[2-(4-fluorophenyl)ethyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 67347876

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(C)C(=O)NC(C(=O)N1CCC2CCCN(CCc3ccccc3)C=C21)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is OULQURPDSPQLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-21(29-2)27(33)30-26(24-12-7-4-8-13-24)28(34)32-19-16-23-14-9-17-31(20-25(23)32)18-15-22-10-5-3-6-11-22/h3,5-6,10-11,20-21,23-24,26,29H,4,7-9,12-19H2,1-2H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 466.67 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67109365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).