benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C30H30ClN3O7S — CID 135140632

About benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 135140632) has the molecular formula C30H30ClN3O7S and a molecular weight of 612.10 g/mol. Its IUPAC name is benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 135140632
• Molecular Formula: C30H30ClN3O7S
• Molecular Weight: 612.10 g/mol
• Exact Mass: 611.15
• IUPAC Name: benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: O=C(N[C@H]1CS(=O)(=O)c2ccc(C(=O)NC3CCOCC3)cc2N(Cc2ccc(Cl)cc2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C30H30ClN3O7S/c31-23-9-6-20(7-10-23)17-34-26-16-22(28(35)32-24-12-14-40-15-13-24)8-11-27(26)42(38,39)19-25(29(34)36)33-30(37)41-18-21-4-2-1-3-5-21/h1-11,16,24-25H,12-15,17-19H2,(H,32,35)(H,33,37)/t25-/m0/s1
• InChIKey: SAKSYIBZTCCAQQ-VWLOTQADSA-N
• XLogP: 3.86
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.10
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 135140632) is benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is O=C(N[C@H]1CS(=O)(=O)c2ccc(C(=O)NC3CCOCC3)cc2N(Cc2ccc(Cl)cc2)C1=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The InChIKey is SAKSYIBZTCCAQQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30ClN3O7S/c31-23-9-6-20(7-10-23)17-34-26-16-22(28(35)32-24-12-14-40-15-13-24)8-11-27(26)42(38,39)19-25(29(34)36)33-30(37)41-18-21-4-2-1-3-5-21/h1-11,16,24-25H,12-15,17-19H2,(H,32,35)(H,33,37)/t25-/m0/s1.

What are the key properties of benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 612.10 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 135140632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).