5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C32H39N3O4S — CID 46255510

IUPAC5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)CC(C)C
InChIInChI=1S/C32H39N3O4S/c1-23(2)20-34(21-24(3)4)18-10-17-33-31(36)26-15-16-30-28(19-26)35(22-25-11-6-5-7-12-25)32(37)27-13-8-9-14-29(27)40(30,38)39/h5-9,11-16,19,23-24H,10,17-18,20-22H2,1-4H3,(H,33,36)
InChIKeyYPGCWIYOCXAJNM-UHFFFAOYSA-N
MW561.75 g/mol
LogP5.41
Rot. Bonds11

About 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46255510) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID46255510
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Name5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)CC(C)C
InChIInChI=1S/C32H39N3O4S/c1-23(2)20-34(21-24(3)4)18-10-17-33-31(36)26-15-16-30-28(19-26)35(22-25-11-6-5-7-12-25)32(37)27-13-8-9-14-29(27)40(30,38)39/h5-9,11-16,19,23-24H,10,17-18,20-22H2,1-4H3,(H,33,36)
InChIKeyYPGCWIYOCXAJNM-UHFFFAOYSA-N
XLogP5.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 46255510) is 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)CC(C)C.
What is the InChIKey of 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YPGCWIYOCXAJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-23(2)20-34(21-24(3)4)18-10-17-33-31(36)26-15-16-30-28(19-26)35(22-25-11-6-5-7-12-25)32(37)27-13-8-9-14-29(27)40(30,38)39/h5-9,11-16,19,23-24H,10,17-18,20-22H2,1-4H3,(H,33,36).
What are the key properties of 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 561.75 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46255510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).