3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide

C31H35F3N4O5S2 — CID 22854764

About 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide (PubChem CID 22854764) has the molecular formula C31H35F3N4O5S2 and a molecular weight of 664.77 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
• PubChem CID: 22854764
• Molecular Formula: C31H35F3N4O5S2
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.20
• IUPAC Name: 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
• SMILES: C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CSc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O
• InChI: InChI=1S/C31H35F3N4O5S2/c1-19(39)16-36-30(2,3)15-28(40)37-24-18-44-26-14-22(31(32,33)34)12-13-25(26)38(29(24)41)17-20-8-10-21(11-9-20)23-6-4-5-7-27(23)45(35,42)43/h4-14,19,24,36,39H,15-18H2,1-3H3,(H,37,40)(H2,35,42,43)/t19-,24-/m1/s1
• InChIKey: DZMHUERKWWOKLL-NTKDMRAZSA-N
• XLogP: 4.28
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?

The IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide (CID 22854764) is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide.

What is the SMILES notation for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?

The canonical SMILES for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide is C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CSc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O.

What is the InChIKey of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?

The InChIKey is DZMHUERKWWOKLL-NTKDMRAZSA-N. The full InChI is InChI=1S/C31H35F3N4O5S2/c1-19(39)16-36-30(2,3)15-28(40)37-24-18-44-26-14-22(31(32,33)34)12-13-25(26)38(29(24)41)17-20-8-10-21(11-9-20)23-6-4-5-7-27(23)45(35,42)43/h4-14,19,24,36,39H,15-18H2,1-3H3,(H,37,40)(H2,35,42,43)/t19-,24-/m1/s1.

What are the key properties of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide has a molecular weight of 664.77 g/mol, XLogP of 4.28, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide is sourced from PubChem (CID 22854764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).