4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide

C32H38BrN11O5 — CID 11343135

About 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide

4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide (PubChem CID 11343135) has the molecular formula C32H38BrN11O5 and a molecular weight of 736.63 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide
• PubChem CID: 11343135
• Molecular Formula: C32H38BrN11O5
• Molecular Weight: 736.63 g/mol
• Exact Mass: 735.22
• IUPAC Name: 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide
• SMILES: C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC/C(=N/C)NC)n(C)c4)n(C)c3)n(C)c2)n(C)c1
• InChI: InChI=1S/C32H38BrN11O5/c1-18(33)28(45)37-19-11-24(42(5)14-19)30(47)39-21-13-26(44(7)16-21)32(49)40-22-12-25(43(6)17-22)31(48)38-20-10-23(41(4)15-20)29(46)36-9-8-27(34-2)35-3/h10-17H,1,8-9H2,2-7H3,(H,34,35)(H,36,46)(H,37,45)(H,38,48)(H,39,47)(H,40,49)
• InChIKey: AIKVXMFLAWBMIO-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 189.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.63
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide?

The IUPAC name of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide (CID 11343135) is 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide is C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC/C(=N/C)NC)n(C)c4)n(C)c3)n(C)c2)n(C)c1.

What is the InChIKey of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide?

The InChIKey is AIKVXMFLAWBMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN11O5/c1-18(33)28(45)37-19-11-24(42(5)14-19)30(47)39-21-13-26(44(7)16-21)32(49)40-22-12-25(43(6)17-22)31(48)38-20-10-23(41(4)15-20)29(46)36-9-8-27(34-2)35-3/h10-17H,1,8-9H2,2-7H3,(H,34,35)(H,36,46)(H,37,45)(H,38,48)(H,39,47)(H,40,49).

What are the key properties of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide?

4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide has a molecular weight of 736.63 g/mol, XLogP of 3.01, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide is sourced from PubChem (CID 11343135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).