[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C34H40ClN3O5S — CID 57323127

About [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 57323127) has the molecular formula C34H40ClN3O5S and a molecular weight of 638.23 g/mol. Its IUPAC name is [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• PubChem CID: 57323127
• Molecular Formula: C34H40ClN3O5S
• Molecular Weight: 638.23 g/mol
• Exact Mass: 637.24
• IUPAC Name: [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• SMILES: COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@@H]2OC(C)=O)cc1
• InChI: InChI=1S/C34H40ClN3O5S/c1-24(39)43-32-33(25-11-14-27(41-2)15-12-25)44-31-23-26(35)13-16-29(31)38(34(32)40)18-8-4-7-17-36-19-21-37(22-20-36)28-9-5-6-10-30(28)42-3/h5-6,9-16,23,32-33H,4,7-8,17-22H2,1-3H3/t32-,33+/m1/s1
• InChIKey: IRZOINUHNBMPSK-SAIUNTKASA-N
• XLogP: 6.46
• TPSA: 71.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.23
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The IUPAC name of [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 57323127) is [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

What is the SMILES notation for [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The canonical SMILES for [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@@H]2OC(C)=O)cc1.

What is the InChIKey of [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The InChIKey is IRZOINUHNBMPSK-SAIUNTKASA-N. The full InChI is InChI=1S/C34H40ClN3O5S/c1-24(39)43-32-33(25-11-14-27(41-2)15-12-25)44-31-23-26(35)13-16-29(31)38(34(32)40)18-8-4-7-17-36-19-21-37(22-20-36)28-9-5-6-10-30(28)42-3/h5-6,9-16,23,32-33H,4,7-8,17-22H2,1-3H3/t32-,33+/m1/s1.

What are the key properties of [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 638.23 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 57323127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).