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

C23H28ClN11O4 — CID 57295848

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

3-(2-chloroprop-2-enoylamino)-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 57295848) has the molecular formula C23H28ClN11O4 and a molecular weight of 558.00 g/mol. Its IUPAC name is 3-(2-chloroprop-2-enoylamino)-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chloroprop-2-enoylamino)-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide
• PubChem CID: 57295848
• Molecular Formula: C23H28ClN11O4
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.20
• IUPAC Name: 3-(2-chloroprop-2-enoylamino)-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide
• SMILES: C=C(Cl)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN=C(N)N)n(C)c3)n(C)c2)n(C)n1
• InChI: InChI=1S/C23H28ClN11O4/c1-12(24)19(36)31-18-9-17(35(4)32-18)22(39)30-14-8-16(34(3)11-14)21(38)29-13-7-15(33(2)10-13)20(37)27-5-6-28-23(25)26/h7-11H,1,5-6H2,2-4H3,(H,27,37)(H,29,38)(H,30,39)(H4,25,26,28)(H,31,32,36)
• InChIKey: PGLZAKZUVIQOSF-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 208.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(2-chloroprop-2-enoylamino)-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide (CID 57295848) is 3-(2-chloroprop-2-enoylamino)-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide.

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

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

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

The InChIKey is PGLZAKZUVIQOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN11O4/c1-12(24)19(36)31-18-9-17(35(4)32-18)22(39)30-14-8-16(34(3)11-14)21(38)29-13-7-15(33(2)10-13)20(37)27-5-6-28-23(25)26/h7-11H,1,5-6H2,2-4H3,(H,27,37)(H,29,38)(H,30,39)(H4,25,26,28)(H,31,32,36).

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

3-(2-chloroprop-2-enoylamino)-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 558.00 g/mol, XLogP of 0.30, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloroprop-2-enoylamino)-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 57295848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).