4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

C57H62F6N10O8 — CID 146874176

About 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 146874176) has the molecular formula C57H62F6N10O8 and a molecular weight of 1129.17 g/mol. Its IUPAC name is 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
• PubChem CID: 146874176
• Molecular Formula: C57H62F6N10O8
• Molecular Weight: 1129.17 g/mol
• Exact Mass: 1128.47
• IUPAC Name: 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
• SMILES: Cc1c(CC(=O)NCCCN(CCCNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)CCCNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C57H62F6N10O8/c1-29-38(32(4)70(7)48(29)53(77)67-35-13-16-39(58)42(61)25-35)28-45(74)64-19-10-22-73(23-11-20-65-56(80)51(75)46-30(2)49(71(8)33(46)5)54(78)68-36-14-17-40(59)43(62)26-36)24-12-21-66-57(81)52(76)47-31(3)50(72(9)34(47)6)55(79)69-37-15-18-41(60)44(63)27-37/h13-18,25-27H,10-12,19-24,28H2,1-9H3,(H,64,74)(H,65,80)(H,66,81)(H,67,77)(H,68,78)(H,69,79)
• InChIKey: SPEIXLOIFCCWDY-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 226.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1129.17
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?

The IUPAC name of 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (CID 146874176) is 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?

The canonical SMILES for 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(CC(=O)NCCCN(CCCNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)CCCNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?

The InChIKey is SPEIXLOIFCCWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62F6N10O8/c1-29-38(32(4)70(7)48(29)53(77)67-35-13-16-39(58)42(61)25-35)28-45(74)64-19-10-22-73(23-11-20-65-56(80)51(75)46-30(2)49(71(8)33(46)5)54(78)68-36-14-17-40(59)43(62)26-36)24-12-21-66-57(81)52(76)47-31(3)50(72(9)34(47)6)55(79)69-37-15-18-41(60)44(63)27-37/h13-18,25-27H,10-12,19-24,28H2,1-9H3,(H,64,74)(H,65,80)(H,66,81)(H,67,77)(H,68,78)(H,69,79).

What are the key properties of 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?

4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 1129.17 g/mol, XLogP of 7.27, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 146874176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).