tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C29H34ClFN2O5S — CID 161424884

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 161424884) has the molecular formula C29H34ClFN2O5S and a molecular weight of 577.12 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 161424884
• Molecular Formula: C29H34ClFN2O5S
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.19
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CSc2ccc(C(=O)CCC3(F)CCOCC3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C29H34ClFN2O5S/c1-28(2,3)38-27(36)32-22-18-39-25-9-6-20(24(34)10-11-29(31)12-14-37-15-13-29)16-23(25)33(26(22)35)17-19-4-7-21(30)8-5-19/h4-9,16,22H,10-15,17-18H2,1-3H3,(H,32,36)/t22-/m0/s1
• InChIKey: VXFNFIZKHBYSSR-QFIPXVFZSA-N
• XLogP: 6.35
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 161424884) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CSc2ccc(C(=O)CCC3(F)CCOCC3)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The InChIKey is VXFNFIZKHBYSSR-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34ClFN2O5S/c1-28(2,3)38-27(36)32-22-18-39-25-9-6-20(24(34)10-11-29(31)12-14-37-15-13-29)16-23(25)33(26(22)35)17-19-4-7-21(30)8-5-19/h4-9,16,22H,10-15,17-18H2,1-3H3,(H,32,36)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 577.12 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[3-(4-fluorooxan-4-yl)propanoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 161424884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).