tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C25H29ClFN3O4S — CID 134609114

About tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609114) has the molecular formula C25H29ClFN3O4S and a molecular weight of 522.04 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609114
• Molecular Formula: C25H29ClFN3O4S
• Molecular Weight: 522.04 g/mol
• Exact Mass: 521.16
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)c(F)c1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2
• InChI: InChI=1S/C25H29ClFN3O4S/c1-14(2)28-22(31)16-7-9-21-20(11-16)30(12-15-6-8-17(26)18(27)10-15)23(32)19(13-35-21)29-24(33)34-25(3,4)5/h6-11,14,19H,12-13H2,1-5H3,(H,28,31)(H,29,33)/t19-/m0/s1
• InChIKey: GDIRYSQWMORTQN-IBGZPJMESA-N
• XLogP: 5.15
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.04
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 134609114) is tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)c(F)c1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2.

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

The InChIKey is GDIRYSQWMORTQN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29ClFN3O4S/c1-14(2)28-22(31)16-7-9-21-20(11-16)30(12-15-6-8-17(26)18(27)10-15)23(32)19(13-35-21)29-24(33)34-25(3,4)5/h6-11,14,19H,12-13H2,1-5H3,(H,28,31)(H,29,33)/t19-/m0/s1.

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

tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 522.04 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).