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

C25H26N8O3S — CID 22850376

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

3-amino-3-methyl-N-[(3S)-4-oxo-5-[[3-[2-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide (PubChem CID 22850376) has the molecular formula C25H26N8O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[3-[2-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[3-[2-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
• PubChem CID: 22850376
• Molecular Formula: C25H26N8O3S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.18
• IUPAC Name: 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[3-[2-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
• SMILES: CC(C)(N)CC(=O)N[C@@H]1CSc2ccccc2N(Cc2cc(-c3ccccc3-c3nn[nH]n3)no2)C1=O
• InChI: InChI=1S/C25H26N8O3S/c1-25(2,26)12-22(34)27-19-14-37-21-10-6-5-9-20(21)33(24(19)35)13-15-11-18(30-36-15)16-7-3-4-8-17(16)23-28-31-32-29-23/h3-11,19H,12-14,26H2,1-2H3,(H,27,34)(H,28,29,31,32)/t19-/m1/s1
• InChIKey: BJJLVABHLGWNCR-LJQANCHMSA-N
• XLogP: 2.77
• TPSA: 155.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[3-[2-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide (CID 22850376) is 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[3-[2-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide.

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

The canonical SMILES for 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[3-[2-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide is CC(C)(N)CC(=O)N[C@@H]1CSc2ccccc2N(Cc2cc(-c3ccccc3-c3nn[nH]n3)no2)C1=O.

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

The InChIKey is BJJLVABHLGWNCR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N8O3S/c1-25(2,26)12-22(34)27-19-14-37-21-10-6-5-9-20(21)33(24(19)35)13-15-11-18(30-36-15)16-7-3-4-8-17(16)23-28-31-32-29-23/h3-11,19H,12-14,26H2,1-2H3,(H,27,34)(H,28,29,31,32)/t19-/m1/s1.

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

3-amino-3-methyl-N-[(3S)-4-oxo-5-[[3-[2-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide has a molecular weight of 518.60 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-methyl-N-[(3S)-4-oxo-5-[[3-[2-(2H-tetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide is sourced from PubChem (CID 22850376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).