tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C27H29ClF3N3O4S — CID 134609334

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609334) has the molecular formula C27H29ClF3N3O4S and a molecular weight of 584.06 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609334
• Molecular Formula: C27H29ClF3N3O4S
• Molecular Weight: 584.06 g/mol
• Exact Mass: 583.15
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(C(=O)N[C@H]3CCC(F)(F)C3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C27H29ClF3N3O4S/c1-26(2,3)38-25(37)33-20-14-39-22-11-19(29)18(23(35)32-17-8-9-27(30,31)12-17)10-21(22)34(24(20)36)13-15-4-6-16(28)7-5-15/h4-7,10-11,17,20H,8-9,12-14H2,1-3H3,(H,32,35)(H,33,37)/t17-,20-/m0/s1
• InChIKey: PWBVXCCQEZCILY-PXNSSMCTSA-N
• XLogP: 5.93
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.06
LogP ≤ 5	5.93
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-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 134609334) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-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-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(C(=O)N[C@H]3CCC(F)(F)C3)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The InChIKey is PWBVXCCQEZCILY-PXNSSMCTSA-N. The full InChI is InChI=1S/C27H29ClF3N3O4S/c1-26(2,3)38-25(37)33-20-14-39-22-11-19(29)18(23(35)32-17-8-9-27(30,31)12-17)10-21(22)34(24(20)36)13-15-4-6-16(28)7-5-15/h4-7,10-11,17,20H,8-9,12-14H2,1-3H3,(H,32,35)(H,33,37)/t17-,20-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 584.06 g/mol, XLogP of 5.93, 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-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).