N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide

C28H35N3O4 — CID 20739719

IUPACN-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide
SMILESCC(C)C(O)C(=O)NC1(C(=O)NC2CCc3ccccc3N(Cc3ccccc3)C2=O)CCCC1
InChIInChI=1S/C28H35N3O4/c1-19(2)24(32)25(33)30-28(16-8-9-17-28)27(35)29-22-15-14-21-12-6-7-13-23(21)31(26(22)34)18-20-10-4-3-5-11-20/h3-7,10-13,19,22,24,32H,8-9,14-18H2,1-2H3,(H,29,35)(H,30,33)
InChIKeyFPVYIFYCEMCXET-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.10
Rot. Bonds7

About N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide

N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide (PubChem CID 20739719) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide
PubChem CID20739719
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide
SMILESCC(C)C(O)C(=O)NC1(C(=O)NC2CCc3ccccc3N(Cc3ccccc3)C2=O)CCCC1
InChIInChI=1S/C28H35N3O4/c1-19(2)24(32)25(33)30-28(16-8-9-17-28)27(35)29-22-15-14-21-12-6-7-13-23(21)31(26(22)34)18-20-10-4-3-5-11-20/h3-7,10-13,19,22,24,32H,8-9,14-18H2,1-2H3,(H,29,35)(H,30,33)
InChIKeyFPVYIFYCEMCXET-UHFFFAOYSA-N
XLogP3.10
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate
CID 46189899
3-amino-N-[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 18651455
(2R)-2-[[1-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
CID 6918344
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 70058363
(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67716839
(2S)-2-(methylamino)-N-[(3S)-1-(naphthalen-2-ylmethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 72712334
2-[(3S)-3-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 166603987
1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide
CID 19025557
(2R)-2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 18651387
magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate
CID 11237858
2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 69209172

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide?
The IUPAC name of N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide (CID 20739719) is N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide.
What is the SMILES notation for N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide?
The canonical SMILES for N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide is CC(C)C(O)C(=O)NC1(C(=O)NC2CCc3ccccc3N(Cc3ccccc3)C2=O)CCCC1.
What is the InChIKey of N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide?
The InChIKey is FPVYIFYCEMCXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-19(2)24(32)25(33)30-28(16-8-9-17-28)27(35)29-22-15-14-21-12-6-7-13-23(21)31(26(22)34)18-20-10-4-3-5-11-20/h3-7,10-13,19,22,24,32H,8-9,14-18H2,1-2H3,(H,29,35)(H,30,33).
What are the key properties of N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide?
N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 20739719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).