3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

C32H33N9O4 — CID 177291104

About 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 177291104) has the molecular formula C32H33N9O4 and a molecular weight of 607.68 g/mol. Its IUPAC name is 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 177291104
• Molecular Formula: C32H33N9O4
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.27
• IUPAC Name: 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: CC/N=C(\N)CCc1c(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nonc5c4)cc3)cn2C)cn(C)c1C(N)=O
• InChI: InChI=1S/C32H33N9O4/c1-4-35-28(33)14-12-23-26(18-41(3)29(23)30(34)42)37-32(44)27-16-22(17-40(27)2)36-31(43)21-10-7-19(8-11-21)5-6-20-9-13-24-25(15-20)39-45-38-24/h5-11,13,15-18H,4,12,14H2,1-3H3,(H2,33,35)(H2,34,42)(H,36,43)(H,37,44)/b6-5+
• InChIKey: AYEDDRNAIXQDTL-AATRIKPKSA-N
• XLogP: 3.98
• TPSA: 188.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (CID 177291104) is 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is CC/N=C(\N)CCc1c(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5nonc5c4)cc3)cn2C)cn(C)c1C(N)=O.

What is the InChIKey of 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is AYEDDRNAIXQDTL-AATRIKPKSA-N. The full InChI is InChI=1S/C32H33N9O4/c1-4-35-28(33)14-12-23-26(18-41(3)29(23)30(34)42)37-32(44)27-16-22(17-40(27)2)36-31(43)21-10-7-19(8-11-21)5-6-20-9-13-24-25(15-20)39-45-38-24/h5-11,13,15-18H,4,12,14H2,1-3H3,(H2,33,35)(H2,34,42)(H,36,43)(H,37,44)/b6-5+.

What are the key properties of 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 607.68 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 177291104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).