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

C28H28N6O2S — CID 22867903

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

2-amino-2-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide (PubChem CID 22867903) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-amino-2-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
• PubChem CID: 22867903
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 2-amino-2-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
• SMILES: CC(C)(N)C(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc(-c3ccccc3-c3cn[nH]n3)cc2)C1=O
• InChI: InChI=1S/C28H28N6O2S/c1-28(2,29)27(36)31-23-17-37-25-10-6-5-9-24(25)34(26(23)35)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)22-15-30-33-32-22/h3-15,23H,16-17,29H2,1-2H3,(H,31,36)(H,30,32,33)/t23-/m1/s1
• InChIKey: RDIOTJZPQAZBGG-HSZRJFAPSA-N
• XLogP: 4.00
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-amino-2-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide (CID 22867903) is 2-amino-2-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide.

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

The canonical SMILES for 2-amino-2-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide is CC(C)(N)C(=O)N[C@@H]1CSc2ccccc2N(Cc2ccc(-c3ccccc3-c3cn[nH]n3)cc2)C1=O.

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

The InChIKey is RDIOTJZPQAZBGG-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-28(2,29)27(36)31-23-17-37-25-10-6-5-9-24(25)34(26(23)35)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)22-15-30-33-32-22/h3-15,23H,16-17,29H2,1-2H3,(H,31,36)(H,30,32,33)/t23-/m1/s1.

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

2-amino-2-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide has a molecular weight of 512.64 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methyl-N-[(3S)-4-oxo-5-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide is sourced from PubChem (CID 22867903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).