(3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

C30H31ClFN3O5S — CID 135139813

About (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

(3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 135139813) has the molecular formula C30H31ClFN3O5S and a molecular weight of 600.11 g/mol. Its IUPAC name is (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
• PubChem CID: 135139813
• Molecular Formula: C30H31ClFN3O5S
• Molecular Weight: 600.11 g/mol
• Exact Mass: 599.17
• IUPAC Name: (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
• SMILES: CC(C)(C)CC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C30H31ClFN3O5S/c1-30(2,3)15-27(36)34-24-18-41(39,40)26-14-23(32)22(28(37)33-16-19-7-5-4-6-8-19)13-25(26)35(29(24)38)17-20-9-11-21(31)12-10-20/h4-14,24H,15-18H2,1-3H3,(H,33,37)(H,34,36)/t24-/m0/s1
• InChIKey: IBKBDCVCHGFNBK-DEOSSOPVSA-N
• XLogP: 4.65
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.11
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

The IUPAC name of (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 135139813) is (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

What is the SMILES notation for (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

The canonical SMILES for (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is CC(C)(C)CC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

The InChIKey is IBKBDCVCHGFNBK-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31ClFN3O5S/c1-30(2,3)15-27(36)34-24-18-41(39,40)26-14-23(32)22(28(37)33-16-19-7-5-4-6-8-19)13-25(26)35(29(24)38)17-20-9-11-21(31)12-10-20/h4-14,24H,15-18H2,1-3H3,(H,33,37)(H,34,36)/t24-/m0/s1.

What are the key properties of (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

(3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 600.11 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 135139813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).