4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide

C31H36ClN11O6 — CID 10305475

About 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide

4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide (PubChem CID 10305475) has the molecular formula C31H36ClN11O6 and a molecular weight of 694.15 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide
• PubChem CID: 10305475
• Molecular Formula: C31H36ClN11O6
• Molecular Weight: 694.15 g/mol
• Exact Mass: 693.25
• IUPAC Name: 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide
• SMILES: C=C(Cl)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNC(=O)NC)n(C)c4)n(C)c3)n(C)c2)n(C)c1
• InChI: InChI=1S/C31H36ClN11O6/c1-17(32)26(44)36-18-10-23(41(4)13-18)28(46)38-20-12-25(43(6)15-20)30(48)39-21-11-24(42(5)16-21)29(47)37-19-9-22(40(3)14-19)27(45)34-7-8-35-31(49)33-2/h9-16H,1,7-8H2,2-6H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H2,33,35,49)
• InChIKey: NFLCSMGWXVVFDZ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 206.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.15
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide?

The IUPAC name of 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide (CID 10305475) is 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide is C=C(Cl)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNC(=O)NC)n(C)c4)n(C)c3)n(C)c2)n(C)c1.

What is the InChIKey of 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide?

The InChIKey is NFLCSMGWXVVFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN11O6/c1-17(32)26(44)36-18-10-23(41(4)13-18)28(46)38-20-12-25(43(6)15-20)30(48)39-21-11-24(42(5)16-21)29(47)37-19-9-22(40(3)14-19)27(45)34-7-8-35-31(49)33-2/h9-16H,1,7-8H2,2-6H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H2,33,35,49).

What are the key properties of 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide?

4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide has a molecular weight of 694.15 g/mol, XLogP of 2.15, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 10305475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).