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

C32H37N7O4 — CID 18651344

About 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

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 (PubChem CID 18651344) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 18651344
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: 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
• SMILES: CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC[C@@H](O)CO
• InChI: InChI=1S/C32H37N7O4/c1-32(2,33-18-24(41)20-40)17-29(42)34-27-16-15-23-7-3-6-10-28(23)39(31(27)43)19-21-11-13-22(14-12-21)25-8-4-5-9-26(25)30-35-37-38-36-30/h3-14,24,27,33,40-41H,15-20H2,1-2H3,(H,34,42)(H,35,36,37,38)/t24-,27-/m1/s1
• InChIKey: PDAGBYVGKXFZSZ-SHQCIBLASA-N
• XLogP: 2.61
• TPSA: 156.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC[C@@H](O)CO.

What is the InChIKey of 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?

The InChIKey is PDAGBYVGKXFZSZ-SHQCIBLASA-N. The full InChI is InChI=1S/C32H37N7O4/c1-32(2,33-18-24(41)20-40)17-29(42)34-27-16-15-23-7-3-6-10-28(23)39(31(27)43)19-21-11-13-22(14-12-21)25-8-4-5-9-26(25)30-35-37-38-36-30/h3-14,24,27,33,40-41H,15-20H2,1-2H3,(H,34,42)(H,35,36,37,38)/t24-,27-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 583.69 g/mol, XLogP of 2.61, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 18651344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).