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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]pyrrole-2-carboxamide

C34H41BrN12O5 — CID 10169480

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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]pyrrole-2-carboxamide (PubChem CID 10169480) has the molecular formula C34H41BrN12O5 and a molecular weight of 777.68 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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]pyrrole-2-carboxamide
• PubChem CID: 10169480
• Molecular Formula: C34H41BrN12O5
• Molecular Weight: 777.68 g/mol
• Exact Mass: 776.25
• 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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]pyrrole-2-carboxamide
• SMILES: C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCNC5=NCCCN5)n(C)c4)n(C)c3)n(C)c2)n(C)c1
• InChI: InChI=1S/C34H41BrN12O5/c1-20(35)29(48)40-21-13-26(45(3)16-21)31(50)42-23-15-28(47(5)18-23)33(52)43-24-14-27(46(4)19-24)32(51)41-22-12-25(44(2)17-22)30(49)36-8-6-9-37-34-38-10-7-11-39-34/h12-19H,1,6-11H2,2-5H3,(H,36,49)(H,40,48)(H,41,51)(H,42,50)(H,43,52)(H2,37,38,39)
• InChIKey: QELYGKNCDKYNJX-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 201.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.68
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]pyrrole-2-carboxamide (CID 10169480) 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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]pyrrole-2-carboxamide is C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCNC5=NCCCN5)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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]pyrrole-2-carboxamide?

The InChIKey is QELYGKNCDKYNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrN12O5/c1-20(35)29(48)40-21-13-26(45(3)16-21)31(50)42-23-15-28(47(5)18-23)33(52)43-24-14-27(46(4)19-24)32(51)41-22-12-25(44(2)17-22)30(49)36-8-6-9-37-34-38-10-7-11-39-34/h12-19H,1,6-11H2,2-5H3,(H,36,49)(H,40,48)(H,41,51)(H,42,50)(H,43,52)(H2,37,38,39).

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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]pyrrole-2-carboxamide has a molecular weight of 777.68 g/mol, XLogP of 2.70, 13 rotatable bonds, 7 hydrogen bond donors, and 12 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-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 10169480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).