(2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide

C26H31N3O4 — CID 86573444

IUPAC(2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
SMILESC[C@H](NC(=O)[C@@H](O)C1CCCCC1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H31N3O4/c1-16(27-25(32)23(30)17-10-4-3-5-11-17)24(31)28-22-20-14-7-6-12-18(20)19-13-8-9-15-21(19)29(2)26(22)33/h6-9,12-17,22-23,30H,3-5,10-11H2,1-2H3,(H,27,32)(H,28,31)/t16-,22-,23-/m0/s1
InChIKeyGCZKGIHDGKGMKZ-GMWOSMDTSA-N
MW449.55 g/mol
LogP2.93
Rot. Bonds5

About (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide

(2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide (PubChem CID 86573444) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
PubChem CID86573444
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
SMILESC[C@H](NC(=O)[C@@H](O)C1CCCCC1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H31N3O4/c1-16(27-25(32)23(30)17-10-4-3-5-11-17)24(31)28-22-20-14-7-6-12-18(20)19-13-8-9-15-21(19)29(2)26(22)33/h6-9,12-17,22-23,30H,3-5,10-11H2,1-2H3,(H,27,32)(H,28,31)/t16-,22-,23-/m0/s1
InChIKeyGCZKGIHDGKGMKZ-GMWOSMDTSA-N
XLogP2.93
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide with MolForge

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Related Compounds

Benazepril
CID 5362124
Benazepril Hydrochloride
CID 5362123
Benazeprilat
CID 5463984
(alphaS)-N-((1S)-2-(((7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz(b,d)azepin-7-yl)amino)-1-methyl-2-oxoethyl)-3,5-difluoro-alpha-hydroxybenzeneacetamide
CID 10435235
N-benzyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamide
CID 10002640
[1-[[(7S)-5-Methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(perfluoropropyl)carbamate
CID 44433923
Unii-PX8XQ3H3RV
CID 57327010
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845
1-N'-[(1S)-1-hydroxy-3-methylbutyl]-1-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]cyclobutane-1,1-dicarboxamide
CID 44432598
2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 9916606
2-amino-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 10626337
[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(perfluoroethyl)methyl]carbamate
CID 11329213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide?
The IUPAC name of (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide (CID 86573444) is (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide is C[C@H](NC(=O)[C@@H](O)C1CCCCC1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide?
The InChIKey is GCZKGIHDGKGMKZ-GMWOSMDTSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-16(27-25(32)23(30)17-10-4-3-5-11-17)24(31)28-22-20-14-7-6-12-18(20)19-13-8-9-15-21(19)29(2)26(22)33/h6-9,12-17,22-23,30H,3-5,10-11H2,1-2H3,(H,27,32)(H,28,31)/t16-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide?
(2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide has a molecular weight of 449.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide is sourced from PubChem (CID 86573444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).