3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide

C30H28BrN7O2S2 — CID 22883236

About 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide

3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide (PubChem CID 22883236) has the molecular formula C30H28BrN7O2S2 and a molecular weight of 662.64 g/mol. Its IUPAC name is 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide
• PubChem CID: 22883236
• Molecular Formula: C30H28BrN7O2S2
• Molecular Weight: 662.64 g/mol
• Exact Mass: 661.09
• IUPAC Name: 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide
• SMILES: CC(C)(N)CC(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc3sc(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)C1=O
• InChI: InChI=1S/C30H28BrN7O2S2/c1-30(2,32)14-25(39)33-21-16-41-24-10-6-5-9-22(24)38(29(21)40)15-17-11-12-23-20(13-17)26(31)27(42-23)18-7-3-4-8-19(18)28-34-36-37-35-28/h3-13,21H,14-16,32H2,1-2H3,(H,33,39)(H,34,35,36,37)/t21-/m1/s1
• InChIKey: VROWJKYLQBMOHN-OAQYLSRUSA-N
• XLogP: 5.76
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide?

The IUPAC name of 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide (CID 22883236) is 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide.

What is the SMILES notation for 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide?

The canonical SMILES for 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide is CC(C)(N)CC(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc3sc(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)C1=O.

What is the InChIKey of 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide?

The InChIKey is VROWJKYLQBMOHN-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H28BrN7O2S2/c1-30(2,32)14-25(39)33-21-16-41-24-10-6-5-9-22(24)38(29(21)40)15-17-11-12-23-20(13-17)26(31)27(42-23)18-7-3-4-8-19(18)28-34-36-37-35-28/h3-13,21H,14-16,32H2,1-2H3,(H,33,39)(H,34,35,36,37)/t21-/m1/s1.

What are the key properties of 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide?

3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide has a molecular weight of 662.64 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22883236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).