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

C38H41N7O3 — CID 18651426

IUPAC3-[[(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
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC[C@](C)(O)c1ccccc1
InChIInChI=1S/C38H41N7O3/c1-37(2,39-25-38(3,48)29-12-5-4-6-13-29)23-34(46)40-32-22-21-28-11-7-10-16-33(28)45(36(32)47)24-26-17-19-27(20-18-26)30-14-8-9-15-31(30)35-41-43-44-42-35/h4-20,32,39,48H,21-25H2,1-3H3,(H,40,46)(H,41,42,43,44)/t32-,38+/m1/s1
InChIKeyVURWNHREEJYFSJ-VZWFPNHASA-N
MW643.79 g/mol
LogP5.16
Rot. Bonds11

About 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

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 (PubChem CID 18651426) has the molecular formula C38H41N7O3 and a molecular weight of 643.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID18651426
Molecular FormulaC38H41N7O3
Molecular Weight643.79 g/mol
Exact Mass643.33
IUPAC Name3-[[(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
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC[C@](C)(O)c1ccccc1
InChIInChI=1S/C38H41N7O3/c1-37(2,39-25-38(3,48)29-12-5-4-6-13-29)23-34(46)40-32-22-21-28-11-7-10-16-33(28)45(36(32)47)24-26-17-19-27(20-18-26)30-14-8-9-15-31(30)35-41-43-44-42-35/h4-20,32,39,48H,21-25H2,1-3H3,(H,40,46)(H,41,42,43,44)/t32-,38+/m1/s1
InChIKeyVURWNHREEJYFSJ-VZWFPNHASA-N
XLogP5.16
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
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
(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
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
3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15383503
2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 15234114
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
tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 19025556

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC[C@](C)(O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VURWNHREEJYFSJ-VZWFPNHASA-N. The full InChI is InChI=1S/C38H41N7O3/c1-37(2,39-25-38(3,48)29-12-5-4-6-13-29)23-34(46)40-32-22-21-28-11-7-10-16-33(28)45(36(32)47)24-26-17-19-27(20-18-26)30-14-8-9-15-31(30)35-41-43-44-42-35/h4-20,32,39,48H,21-25H2,1-3H3,(H,40,46)(H,41,42,43,44)/t32-,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 643.79 g/mol, XLogP of 5.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18651426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).