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

C39H43N7O3 — CID 22851549

IUPAC3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide
SMILESCC(CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)OCc1ccccc1
InChIInChI=1S/C39H43N7O3/c1-27(49-26-29-11-5-4-6-12-29)24-40-39(2,3)23-36(47)41-34-22-21-31-13-7-10-16-35(31)46(38(34)48)25-28-17-19-30(20-18-28)32-14-8-9-15-33(32)37-42-44-45-43-37/h4-20,27,34,40H,21-26H2,1-3H3,(H,41,47)(H,42,43,44,45)/t27?,34-/m1/s1
InChIKeyHGHGMMHXNFVBOD-HLJBDYOOSA-N
MW657.82 g/mol
LogP5.86
Rot. Bonds13

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

3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide (PubChem CID 22851549) has the molecular formula C39H43N7O3 and a molecular weight of 657.82 g/mol. Its IUPAC name is 3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide.

Molecular Properties

Compound Name3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide
PubChem CID22851549
Molecular FormulaC39H43N7O3
Molecular Weight657.82 g/mol
Exact Mass657.34
IUPAC Name3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide
SMILESCC(CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)OCc1ccccc1
InChIInChI=1S/C39H43N7O3/c1-27(49-26-29-11-5-4-6-12-29)24-40-39(2,3)23-36(47)41-34-22-21-31-13-7-10-16-35(31)46(38(34)48)25-28-17-19-30(20-18-28)32-14-8-9-15-33(32)37-42-44-45-43-37/h4-20,27,34,40H,21-26H2,1-3H3,(H,41,47)(H,42,43,44,45)/t27?,34-/m1/s1
InChIKeyHGHGMMHXNFVBOD-HLJBDYOOSA-N
XLogP5.86
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide with MolForge

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Related Compounds

3-[[(2R)-2,3-dihydroxypropyl]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 18651344
3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide
CID 18651432
tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
CID 67789421
3-[[(2R)-2-hydroxy-2-phenylpropyl]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 18651426
benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate
CID 54199965
(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
3-[(4-amino-4-methylpent-1-en-2-yl)amino]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 142013197
3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]but-2-enamide
CID 10051340
N-[(3R)-1-[[4-[2-(carbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22850171
2-(1-aminocyclohexyl)-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide
CID 139643207
N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
CID 22854745
5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid
CID 10627940

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide?
The IUPAC name of 3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide (CID 22851549) is 3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide.
What is the SMILES notation for 3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide?
The canonical SMILES for 3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide is CC(CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)OCc1ccccc1.
What is the InChIKey of 3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide?
The InChIKey is HGHGMMHXNFVBOD-HLJBDYOOSA-N. The full InChI is InChI=1S/C39H43N7O3/c1-27(49-26-29-11-5-4-6-12-29)24-40-39(2,3)23-36(47)41-34-22-21-31-13-7-10-16-35(31)46(38(34)48)25-28-17-19-30(20-18-28)32-14-8-9-15-33(32)37-42-44-45-43-37/h4-20,27,34,40H,21-26H2,1-3H3,(H,41,47)(H,42,43,44,45)/t27?,34-/m1/s1.
What are the key properties of 3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide?
3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide has a molecular weight of 657.82 g/mol, XLogP of 5.86, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide is sourced from PubChem (CID 22851549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).