N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide

C23H26ClN9O5 — CID 139911002

About N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide

N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide (PubChem CID 139911002) has the molecular formula C23H26ClN9O5 and a molecular weight of 543.97 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide
• PubChem CID: 139911002
• Molecular Formula: C23H26ClN9O5
• Molecular Weight: 543.97 g/mol
• Exact Mass: 543.17
• IUPAC Name: N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide
• SMILES: C=C(Cl)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(N)=O)n(C)c3)n(C)c2)n(C)n1
• InChI: InChI=1S/C23H26ClN9O5/c1-12(24)20(35)29-19-9-17(33(4)30-19)23(38)28-14-8-16(32(3)11-14)22(37)27-13-7-15(31(2)10-13)21(36)26-6-5-18(25)34/h7-11H,1,5-6H2,2-4H3,(H2,25,34)(H,26,36)(H,27,37)(H,28,38)(H,29,30,35)
• InChIKey: PUJONQCNYFMLIT-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 187.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.97
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide?

The IUPAC name of N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide (CID 139911002) is N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide?

The canonical SMILES for N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide is C=C(Cl)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(N)=O)n(C)c3)n(C)c2)n(C)n1.

What is the InChIKey of N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide?

The InChIKey is PUJONQCNYFMLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN9O5/c1-12(24)20(35)29-19-9-17(33(4)30-19)23(38)28-14-8-16(32(3)11-14)22(37)27-13-7-15(31(2)10-13)21(36)26-6-5-18(25)34/h7-11H,1,5-6H2,2-4H3,(H2,25,34)(H,26,36)(H,27,37)(H,28,38)(H,29,30,35).

What are the key properties of N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide?

N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide has a molecular weight of 543.97 g/mol, XLogP of 0.90, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 139911002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).