3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

C30H33N7O2 — CID 18651450

IUPAC3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILESCn1nnc(-c2ccccc2-c2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)cc2)n1
InChIInChI=1S/C30H33N7O2/c1-30(2,31)18-27(38)32-25-17-16-22-8-4-7-11-26(22)37(29(25)39)19-20-12-14-21(15-13-20)23-9-5-6-10-24(23)28-33-35-36(3)34-28/h4-15,25H,16-19,31H2,1-3H3,(H,32,38)/t25-/m1/s1
InChIKeyWZECTSQOXZMTCE-RUZDIDTESA-N
MW523.64 g/mol
LogP3.64
Rot. Bonds7

About 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 18651450) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

Compound Name3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
PubChem CID18651450
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILESCn1nnc(-c2ccccc2-c2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)cc2)n1
InChIInChI=1S/C30H33N7O2/c1-30(2,31)18-27(38)32-25-17-16-22-8-4-7-11-26(22)37(29(25)39)19-20-12-14-21(15-13-20)23-9-5-6-10-24(23)28-33-35-36(3)34-28/h4-15,25H,16-19,31H2,1-3H3,(H,32,38)/t25-/m1/s1
InChIKeyWZECTSQOXZMTCE-RUZDIDTESA-N
XLogP3.64
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

L 692429
CID 121879
3-[[(2S)-2-hydroxypropyl]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 9872738
L-692,585
CID 9872740
3-amino-3-methyl-N-[(2R)-1-oxo-4-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butan-2-yl]butanamide
CID 9936180
3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 10458974
3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide
CID 10460429
2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 18651337
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(5-p-tolyl-tetrazol-2-yl)-ethanone
CID 1175395
N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide
CID 1440203
N-(tert-Butylcarbamoyl-methyl)-2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-N-(5,6,7,8-tetrahydro-naphthalen-1-yl)-acetamide
CID 3190063
N-tert-Butyl-2-[{2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-(5,6,7,8-tetrahydro-naphthalen-1-yl)-amino]-butyramide
CID 3190066
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 9983867

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The IUPAC name of 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 18651450) is 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.
What is the SMILES notation for 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The canonical SMILES for 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is Cn1nnc(-c2ccccc2-c2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)cc2)n1.
What is the InChIKey of 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The InChIKey is WZECTSQOXZMTCE-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33N7O2/c1-30(2,31)18-27(38)32-25-17-16-22-8-4-7-11-26(22)37(29(25)39)19-20-12-14-21(15-13-20)23-9-5-6-10-24(23)28-33-35-36(3)34-28/h4-15,25H,16-19,31H2,1-3H3,(H,32,38)/t25-/m1/s1.
What are the key properties of 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 523.64 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 18651450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).