4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

C53H68F4N12O6 — CID 146512658

IUPAC4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCN/C(=C\N(N)CCCCCCCCCCCCCCn1cc(CNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)nn1)CNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C
InChIInChI=1S/C53H68F4N12O6/c1-32-44(34(3)66(6)46(32)50(72)62-36-20-22-40(54)42(56)26-36)48(70)52(74)60-28-38(59-5)30-68(58)24-18-16-14-12-10-8-9-11-13-15-17-19-25-69-31-39(64-65-69)29-61-53(75)49(71)45-33(2)47(67(7)35(45)4)51(73)63-37-21-23-41(55)43(57)27-37/h20-23,26-27,30-31,59H,8-19,24-25,28-29,58H2,1-7H3,(H,60,74)(H,61,75)(H,62,72)(H,63,73)/b38-30-
InChIKeyIYFVVZQEQBWZOP-ZREQDNEKSA-N
MW1045.20 g/mol
LogP7.67
Rot. Bonds29

About 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 146512658) has the molecular formula C53H68F4N12O6 and a molecular weight of 1045.20 g/mol. Its IUPAC name is 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID146512658
Molecular FormulaC53H68F4N12O6
Molecular Weight1045.20 g/mol
Exact Mass1044.53
IUPAC Name4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCN/C(=C\N(N)CCCCCCCCCCCCCCn1cc(CNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)nn1)CNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C
InChIInChI=1S/C53H68F4N12O6/c1-32-44(34(3)66(6)46(32)50(72)62-36-20-22-40(54)42(56)26-36)48(70)52(74)60-28-38(59-5)30-68(58)24-18-16-14-12-10-8-9-11-13-15-17-19-25-69-31-39(64-65-69)29-61-53(75)49(71)45-33(2)47(67(7)35(45)4)51(73)63-37-21-23-41(55)43(57)27-37/h20-23,26-27,30-31,59H,8-19,24-25,28-29,58H2,1-7H3,(H,60,74)(H,61,75)(H,62,72)(H,63,73)/b38-30-
InChIKeyIYFVVZQEQBWZOP-ZREQDNEKSA-N
XLogP7.67
TPSA232.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.20
LogP ≤ 57.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide with MolForge

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Related Compounds

4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 146512633
N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 167358918
4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 146463807
4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 130421477
3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
CID 146512569
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 153293070
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146512859
N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450067
N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;4-[2-[(1-cyclopropyltriazol-4-yl)methylamino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;N-(3-fluoro-4-methylphenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-4-methylphenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide;N-(3-fluoro-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide;N-(3-fluoro-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide
CID 163566004
[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate
CID 155177309

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (CID 146512658) is 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is CN/C(=C\N(N)CCCCCCCCCCCCCCn1cc(CNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)nn1)CNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C.
What is the InChIKey of 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is IYFVVZQEQBWZOP-ZREQDNEKSA-N. The full InChI is InChI=1S/C53H68F4N12O6/c1-32-44(34(3)66(6)46(32)50(72)62-36-20-22-40(54)42(56)26-36)48(70)52(74)60-28-38(59-5)30-68(58)24-18-16-14-12-10-8-9-11-13-15-17-19-25-69-31-39(64-65-69)29-61-53(75)49(71)45-33(2)47(67(7)35(45)4)51(73)63-37-21-23-41(55)43(57)27-37/h20-23,26-27,30-31,59H,8-19,24-25,28-29,58H2,1-7H3,(H,60,74)(H,61,75)(H,62,72)(H,63,73)/b38-30-.
What are the key properties of 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 1045.20 g/mol, XLogP of 7.67, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 146512658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).