(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

C24H28ClN3O5S — CID 137357990

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 137357990) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
• PubChem CID: 137357990
• Molecular Formula: C24H28ClN3O5S
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.14
• IUPAC Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
• SMILES: CC(NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2(=O)=O)C1CCOCC1
• InChI: InChI=1S/C24H28ClN3O5S/c1-15(17-8-10-33-11-9-17)27-23(29)18-4-7-22-21(12-18)28(13-16-2-5-19(25)6-3-16)24(30)20(26)14-34(22,31)32/h2-7,12,15,17,20H,8-11,13-14,26H2,1H3,(H,27,29)/t15?,20-/m0/s1
• InChIKey: RZGKZYVAUUMNBY-MBABXSBOSA-N
• XLogP: 2.53
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 137357990) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is CC(NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2(=O)=O)C1CCOCC1.

What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

The InChIKey is RZGKZYVAUUMNBY-MBABXSBOSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-15(17-8-10-33-11-9-17)27-23(29)18-4-7-22-21(12-18)28(13-16-2-5-19(25)6-3-16)24(30)20(26)14-34(22,31)32/h2-7,12,15,17,20H,8-11,13-14,26H2,1H3,(H,27,29)/t15?,20-/m0/s1.

What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 506.02 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 137357990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).