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

C33H39N7O5 — CID 18651432

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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC[C@H](O)[C@@H](O)CO
InChIInChI=1S/C33H39N7O5/c1-33(2,34-18-28(42)29(43)20-41)17-30(44)35-26-16-15-23-7-3-6-10-27(23)40(32(26)45)19-21-11-13-22(14-12-21)24-8-4-5-9-25(24)31-36-38-39-37-31/h3-14,26,28-29,34,41-43H,15-20H2,1-2H3,(H,35,44)(H,36,37,38,39)/t26-,28+,29+/m1/s1
InChIKeyPVEBQLSABJDAPD-FGUUHEIUSA-N
MW613.72 g/mol
LogP1.97
Rot. Bonds12

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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide (PubChem CID 18651432) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide
PubChem CID18651432
Molecular FormulaC33H39N7O5
Molecular Weight613.72 g/mol
Exact Mass613.30
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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC[C@H](O)[C@@H](O)CO
InChIInChI=1S/C33H39N7O5/c1-33(2,34-18-28(42)29(43)20-41)17-30(44)35-26-16-15-23-7-3-6-10-27(23)40(32(26)45)19-21-11-13-22(14-12-21)24-8-4-5-9-25(24)31-36-38-39-37-31/h3-14,26,28-29,34,41-43H,15-20H2,1-2H3,(H,35,44)(H,36,37,38,39)/t26-,28+,29+/m1/s1
InChIKeyPVEBQLSABJDAPD-FGUUHEIUSA-N
XLogP1.97
TPSA176.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]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-(2-phenylmethoxypropylamino)butanamide
CID 22851549
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
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
(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-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
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854784
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
methyl N-[[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]phenyl]methyl]carbamate
CID 22877303
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15293949

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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide (CID 18651432) 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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide is CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC[C@H](O)[C@@H](O)CO.
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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide?
The InChIKey is PVEBQLSABJDAPD-FGUUHEIUSA-N. The full InChI is InChI=1S/C33H39N7O5/c1-33(2,34-18-28(42)29(43)20-41)17-30(44)35-26-16-15-23-7-3-6-10-27(23)40(32(26)45)19-21-11-13-22(14-12-21)24-8-4-5-9-25(24)31-36-38-39-37-31/h3-14,26,28-29,34,41-43H,15-20H2,1-2H3,(H,35,44)(H,36,37,38,39)/t26-,28+,29+/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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide has a molecular weight of 613.72 g/mol, XLogP of 1.97, 12 rotatable bonds, 6 hydrogen bond donors, and 9 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-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide is sourced from PubChem (CID 18651432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).