N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide

C30H32N8O4 — CID 171319393

About N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide (PubChem CID 171319393) has the molecular formula C30H32N8O4 and a molecular weight of 568.64 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide
• PubChem CID: 171319393
• Molecular Formula: C30H32N8O4
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.25
• IUPAC Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(C=Cc4ccc(OC)cc4)nc3)cn2C)cn1C
• InChI: InChI=1S/C30H32N8O4/c1-37-18-23(14-25(37)29(40)33-13-12-27(31)32)36-30(41)26-15-22(17-38(26)2)35-28(39)20-7-9-21(34-16-20)8-4-19-5-10-24(42-3)11-6-19/h4-11,14-18H,12-13H2,1-3H3,(H3,31,32)(H,33,40)(H,35,39)(H,36,41)
• InChIKey: YXHYDOJGRZNJDY-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 169.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide (CID 171319393) is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(C=Cc4ccc(OC)cc4)nc3)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide?

The InChIKey is YXHYDOJGRZNJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O4/c1-37-18-23(14-25(37)29(40)33-13-12-27(31)32)36-30(41)26-15-22(17-38(26)2)35-28(39)20-7-9-21(34-16-20)8-4-19-5-10-24(42-3)11-6-19/h4-11,14-18H,12-13H2,1-3H3,(H3,31,32)(H,33,40)(H,35,39)(H,36,41).

What are the key properties of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide?

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide has a molecular weight of 568.64 g/mol, XLogP of 3.50, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide is sourced from PubChem (CID 171319393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).