N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide

C33H31FN4O5S2 — CID 22854724

About N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide

N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide (PubChem CID 22854724) has the molecular formula C33H31FN4O5S2 and a molecular weight of 646.77 g/mol. Its IUPAC name is N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide
• PubChem CID: 22854724
• Molecular Formula: C33H31FN4O5S2
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.17
• IUPAC Name: N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide
• SMILES: CC(C)(N)C(=O)N[C@@H]1CSc2cc(F)ccc2N(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccccc3)cc2)C1=O
• InChI: InChI=1S/C33H31FN4O5S2/c1-33(2,35)32(41)36-26-20-44-28-18-24(34)16-17-27(28)38(31(26)40)19-21-12-14-22(15-13-21)25-10-6-7-11-29(25)45(42,43)37-30(39)23-8-4-3-5-9-23/h3-18,26H,19-20,35H2,1-2H3,(H,36,41)(H,37,39)/t26-/m1/s1
• InChIKey: AWQOSZBBELUNDV-AREMUKBSSA-N
• XLogP: 4.47
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide (CID 22854724) is N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide.

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

The canonical SMILES for N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide is CC(C)(N)C(=O)N[C@@H]1CSc2cc(F)ccc2N(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccccc3)cc2)C1=O.

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

The InChIKey is AWQOSZBBELUNDV-AREMUKBSSA-N. The full InChI is InChI=1S/C33H31FN4O5S2/c1-33(2,35)32(41)36-26-20-44-28-18-24(34)16-17-27(28)38(31(26)40)19-21-12-14-22(15-13-21)25-10-6-7-11-29(25)45(42,43)37-30(39)23-8-4-3-5-9-23/h3-18,26H,19-20,35H2,1-2H3,(H,36,41)(H,37,39)/t26-/m1/s1.

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

N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide has a molecular weight of 646.77 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(3S)-3-[(2-amino-2-methylpropanoyl)amino]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 22854724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).