[(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H41F4N5O8S — CID 164874315

About [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 164874315) has the molecular formula C33H41F4N5O8S and a molecular weight of 743.78 g/mol. Its IUPAC name is [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 164874315
• Molecular Formula: C33H41F4N5O8S
• Molecular Weight: 743.78 g/mol
• Exact Mass: 743.26
• IUPAC Name: [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)Oc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CSc3cc(F)c(/C(N)=N/OC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)cc32)cc1
• InChI: InChI=1S/C33H41F4N5O8S/c1-17(2)47-19-11-9-18(10-12-19)15-42-23-13-20(21(34)14-24(23)51-16-22(27(42)43)39-29(45)48-31(3,4)5)26(38)41-50-28(44)25(33(35,36)37)40-30(46)49-32(6,7)8/h9-14,17,22,25H,15-16H2,1-8H3,(H2,38,41)(H,39,45)(H,40,46)/t22-,25?/m0/s1
• InChIKey: OFELMWDBNWLPAX-XADRRFQNSA-N
• XLogP: 5.76
• TPSA: 170.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.78
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 164874315) is [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)Oc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CSc3cc(F)c(/C(N)=N/OC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)cc32)cc1.

What is the InChIKey of [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is OFELMWDBNWLPAX-XADRRFQNSA-N. The full InChI is InChI=1S/C33H41F4N5O8S/c1-17(2)47-19-11-9-18(10-12-19)15-42-23-13-20(21(34)14-24(23)51-16-22(27(42)43)39-29(45)48-31(3,4)5)26(38)41-50-28(44)25(33(35,36)37)40-30(46)49-32(6,7)8/h9-14,17,22,25H,15-16H2,1-8H3,(H2,38,41)(H,39,45)(H,40,46)/t22-,25?/m0/s1.

What are the key properties of [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 743.78 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[(3R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-7-yl]methylidene]amino] 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 164874315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).