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

C30H35FN4O5S2 — CID 22854761

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

N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (PubChem CID 22854761) has the molecular formula C30H35FN4O5S2 and a molecular weight of 614.77 g/mol. Its IUPAC name is N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
• PubChem CID: 22854761
• Molecular Formula: C30H35FN4O5S2
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.20
• IUPAC Name: N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
• SMILES: C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CSc2cc(F)ccc2N(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O
• InChI: InChI=1S/C30H35FN4O5S2/c1-19(36)16-33-30(2,3)15-28(37)34-24-18-41-26-14-22(31)12-13-25(26)35(29(24)38)17-20-8-10-21(11-9-20)23-6-4-5-7-27(23)42(32,39)40/h4-14,19,24,33,36H,15-18H2,1-3H3,(H,34,37)(H2,32,39,40)/t19-,24-/m1/s1
• InChIKey: TWCJKVCFEUQFDU-NTKDMRAZSA-N
• XLogP: 3.40
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (CID 22854761) is N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.

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

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

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

The InChIKey is TWCJKVCFEUQFDU-NTKDMRAZSA-N. The full InChI is InChI=1S/C30H35FN4O5S2/c1-19(36)16-33-30(2,3)15-28(37)34-24-18-41-26-14-22(31)12-13-25(26)35(29(24)38)17-20-8-10-21(11-9-20)23-6-4-5-7-27(23)42(32,39)40/h4-14,19,24,33,36H,15-18H2,1-3H3,(H,34,37)(H2,32,39,40)/t19-,24-/m1/s1.

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

N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide has a molecular weight of 614.77 g/mol, XLogP of 3.40, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is sourced from PubChem (CID 22854761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).