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

C57H60F6N10O9 — CID 146512503

IUPAC4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=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
InChIInChI=1S/C57H60F6N10O9/c1-28-43(31(4)70(7)46(28)52(77)67-34-13-16-37(58)40(61)25-34)49(74)55(80)64-19-10-22-73(23-11-20-65-56(81)50(75)44-29(2)47(71(8)32(44)5)53(78)68-35-14-17-38(59)41(62)26-35)24-12-21-66-57(82)51(76)45-30(3)48(72(9)33(45)6)54(79)69-36-15-18-39(60)42(63)27-36/h13-18,25-27H,10-12,19-24H2,1-9H3,(H,64,80)(H,65,81)(H,66,82)(H,67,77)(H,68,78)(H,69,79)
InChIKeyMUXRBUFBCRFDFY-UHFFFAOYSA-N
MW1143.16 g/mol
LogP6.91
Rot. Bonds24

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-oxoacetyl]-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-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 146512503) has the molecular formula C57H60F6N10O9 and a molecular weight of 1143.16 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-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID146512503
Molecular FormulaC57H60F6N10O9
Molecular Weight1143.16 g/mol
Exact Mass1142.44
IUPAC Name4-[2-[3-[bis[3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl]amino]propylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=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
InChIInChI=1S/C57H60F6N10O9/c1-28-43(31(4)70(7)46(28)52(77)67-34-13-16-37(58)40(61)25-34)49(74)55(80)64-19-10-22-73(23-11-20-65-56(81)50(75)44-29(2)47(71(8)32(44)5)53(78)68-35-14-17-38(59)41(62)26-35)24-12-21-66-57(82)51(76)45-30(3)48(72(9)33(45)6)54(79)69-36-15-18-39(60)42(63)27-36/h13-18,25-27H,10-12,19-24H2,1-9H3,(H,64,80)(H,65,81)(H,66,82)(H,67,77)(H,68,78)(H,69,79)
InChIKeyMUXRBUFBCRFDFY-UHFFFAOYSA-N
XLogP6.91
TPSA243.84 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001143.16
LogP ≤ 56.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-oxoacetyl]-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-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (CID 146512503) 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-oxoacetyl]-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-oxoacetyl]-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-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=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-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is MUXRBUFBCRFDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60F6N10O9/c1-28-43(31(4)70(7)46(28)52(77)67-34-13-16-37(58)40(61)25-34)49(74)55(80)64-19-10-22-73(23-11-20-65-56(81)50(75)44-29(2)47(71(8)32(44)5)53(78)68-35-14-17-38(59)41(62)26-35)24-12-21-66-57(82)51(76)45-30(3)48(72(9)33(45)6)54(79)69-36-15-18-39(60)42(63)27-36/h13-18,25-27H,10-12,19-24H2,1-9H3,(H,64,80)(H,65,81)(H,66,82)(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-oxoacetyl]-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-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 1143.16 g/mol, XLogP of 6.91, 24 rotatable bonds, 6 hydrogen bond donors, and 13 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-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 146512503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).