N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide

C24H30ClN9O3 — CID 101056337

About N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 101056337) has the molecular formula C24H30ClN9O3 and a molecular weight of 528.02 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 101056337
• Molecular Formula: C24H30ClN9O3
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC/C=C/Cl)cn3C)cn2C)cn1C
• InChI: InChI=1S/C24H30ClN9O3/c1-32-12-15(28-7-4-6-25)9-19(32)23(36)31-17-11-20(34(3)14-17)24(37)30-16-10-18(33(2)13-16)22(35)29-8-5-21(26)27/h4,6,9-14,28H,5,7-8H2,1-3H3,(H3,26,27)(H,29,35)(H,30,37)(H,31,36)/b6-4+
• InChIKey: UBSOHPZNSRNYCX-GQCTYLIASA-N
• XLogP: 2.43
• TPSA: 163.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	6
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]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide (CID 101056337) is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC/C=C/Cl)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is UBSOHPZNSRNYCX-GQCTYLIASA-N. The full InChI is InChI=1S/C24H30ClN9O3/c1-32-12-15(28-7-4-6-25)9-19(32)23(36)31-17-11-20(34(3)14-17)24(37)30-16-10-18(33(2)13-16)22(35)29-8-5-21(26)27/h4,6,9-14,28H,5,7-8H2,1-3H3,(H3,26,27)(H,29,35)(H,30,37)(H,31,36)/b6-4+.

What are the key properties of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide?

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 528.02 g/mol, XLogP of 2.43, 11 rotatable bonds, 6 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]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 101056337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).