2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C25H31ClFN3O3S — CID 171774054

About 2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 171774054) has the molecular formula C25H31ClFN3O3S and a molecular weight of 508.06 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: 2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 171774054
• Molecular Formula: C25H31ClFN3O3S
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.18
• IUPAC Name: 2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(N)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C25H31ClFN3O3S/c1-24(2,3)14-25(4,5)33-23(32)29-19-13-34-21-10-17(27)18(28)11-20(21)30(22(19)31)12-15-6-8-16(26)9-7-15/h6-11,19H,12-14,28H2,1-5H3,(H,29,32)/t19-/m0/s1
• InChIKey: DODJZVXTDUMGDG-IBGZPJMESA-N
• XLogP: 6.01
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of 2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 171774054) is 2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for 2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

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

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

The InChIKey is DODJZVXTDUMGDG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31ClFN3O3S/c1-24(2,3)14-25(4,5)33-23(32)29-19-13-34-21-10-17(27)18(28)11-20(21)30(22(19)31)12-15-6-8-16(26)9-7-15/h6-11,19H,12-14,28H2,1-5H3,(H,29,32)/t19-/m0/s1.

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

2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 508.06 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,4-trimethylpentan-2-yl N-[(3R)-7-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 171774054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).