2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

C29H31FN8O2 — CID 139681337

About 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 139681337) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• PubChem CID: 139681337
• Molecular Formula: C29H31FN8O2
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.26
• IUPAC Name: 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• SMILES: CC(C)C(N)C(=O)N[C@@H]1CCc2cc(F)ccc2N(Cc2ccc(-c3ccccc3Nc3nn[nH]n3)cc2)C1=O
• InChI: InChI=1S/C29H31FN8O2/c1-17(2)26(31)27(39)32-24-13-11-20-15-21(30)12-14-25(20)38(28(24)40)16-18-7-9-19(10-8-18)22-5-3-4-6-23(22)33-29-34-36-37-35-29/h3-10,12,14-15,17,24,26H,11,13,16,31H2,1-2H3,(H,32,39)(H2,33,34,35,36,37)/t24-,26?/m1/s1
• InChIKey: VLYPGTHWNNFLAE-RMVMEJTISA-N
• XLogP: 3.70
• TPSA: 141.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The IUPAC name of 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 139681337) is 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

What is the SMILES notation for 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The canonical SMILES for 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is CC(C)C(N)C(=O)N[C@@H]1CCc2cc(F)ccc2N(Cc2ccc(-c3ccccc3Nc3nn[nH]n3)cc2)C1=O.

What is the InChIKey of 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The InChIKey is VLYPGTHWNNFLAE-RMVMEJTISA-N. The full InChI is InChI=1S/C29H31FN8O2/c1-17(2)26(31)27(39)32-24-13-11-20-15-21(30)12-14-25(20)38(28(24)40)16-18-7-9-19(10-8-18)22-5-3-4-6-23(22)33-29-34-36-37-35-29/h3-10,12,14-15,17,24,26H,11,13,16,31H2,1-2H3,(H,32,39)(H2,33,34,35,36,37)/t24-,26?/m1/s1.

What are the key properties of 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 542.62 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-tetrazol-5-ylamino)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 139681337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).