N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide

C33H36N6O3S — CID 20707867

About N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 20707867) has the molecular formula C33H36N6O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 20707867
• Molecular Formula: C33H36N6O3S
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.26
• IUPAC Name: N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
• SMILES: NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C33H36N6O3S/c34-33(35)36-19-9-16-26(30(41)32-38-25-15-7-8-18-28(25)43-32)37-31(42)27-17-10-20-39(27)29(40)21-24(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-8,11-15,18,24,26-27H,9-10,16-17,19-21H2,(H,37,42)(H4,34,35,36)
• InChIKey: YRXHPMDKEZLJQE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 143.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide (CID 20707867) is N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide is NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1.

What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is YRXHPMDKEZLJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3S/c34-33(35)36-19-9-16-26(30(41)32-38-25-15-7-8-18-28(25)43-32)37-31(42)27-17-10-20-39(27)29(40)21-24(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-8,11-15,18,24,26-27H,9-10,16-17,19-21H2,(H,37,42)(H4,34,35,36).

What are the key properties of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 596.76 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 20707867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).