tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C34H42F3N5O8S — CID 169274459

About tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 169274459) has the molecular formula C34H42F3N5O8S and a molecular weight of 737.80 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 169274459
• Molecular Formula: C34H42F3N5O8S
• Molecular Weight: 737.80 g/mol
• Exact Mass: 737.27
• IUPAC Name: tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CSc2ccc(C(=O)NNC(=O)C3(NC(=O)OC(C)(C)C)CCCC3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C34H42F3N5O8S/c1-31(2,3)49-29(46)38-23-19-51-25-14-11-21(17-24(25)42(27(23)44)18-20-9-12-22(13-10-20)48-34(35,36)37)26(43)40-41-28(45)33(15-7-8-16-33)39-30(47)50-32(4,5)6/h9-14,17,23H,7-8,15-16,18-19H2,1-6H3,(H,38,46)(H,39,47)(H,40,43)(H,41,45)/t23-/m0/s1
• InChIKey: FEPWWCZWJBONHS-QHCPKHFHSA-N
• XLogP: 5.72
• TPSA: 164.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.80
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 169274459) is tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CSc2ccc(C(=O)NNC(=O)C3(NC(=O)OC(C)(C)C)CCCC3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The InChIKey is FEPWWCZWJBONHS-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H42F3N5O8S/c1-31(2,3)49-29(46)38-23-19-51-25-14-11-21(17-24(25)42(27(23)44)18-20-9-12-22(13-10-20)48-34(35,36)37)26(43)40-41-28(45)33(15-7-8-16-33)39-30(47)50-32(4,5)6/h9-14,17,23H,7-8,15-16,18-19H2,1-6H3,(H,38,46)(H,39,47)(H,40,43)(H,41,45)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 737.80 g/mol, XLogP of 5.72, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 169274459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).