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

C52H66F4N12O6 — CID 146512675

IUPAC4-[2-[[1-[14-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NC/C(N)=C/N(N)CCCCCCCCCCCCCCn2cc(CNC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(F)c4)n(C)c3C)nn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C52H66F4N12O6/c1-31-43(33(3)65(5)45(31)49(71)61-36-19-21-39(53)41(55)25-36)47(69)51(73)59-27-35(57)29-67(58)23-17-15-13-11-9-7-8-10-12-14-16-18-24-68-30-38(63-64-68)28-60-52(74)48(70)44-32(2)46(66(6)34(44)4)50(72)62-37-20-22-40(54)42(56)26-37/h19-22,25-26,29-30H,7-18,23-24,27-28,57-58H2,1-6H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)/b35-29-
InChIKeyDYLHQWHSHHKVKX-MJPNWULPSA-N
MW1031.17 g/mol
LogP7.40
Rot. Bonds28

About 4-[2-[[1-[14-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]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)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 146512675) has the molecular formula C52H66F4N12O6 and a molecular weight of 1031.17 g/mol. Its IUPAC name is 4-[2-[[1-[14-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]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)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID146512675
Molecular FormulaC52H66F4N12O6
Molecular Weight1031.17 g/mol
Exact Mass1030.52
IUPAC Name4-[2-[[1-[14-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NC/C(N)=C/N(N)CCCCCCCCCCCCCCn2cc(CNC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(F)c4)n(C)c3C)nn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C52H66F4N12O6/c1-31-43(33(3)65(5)45(31)49(71)61-36-19-21-39(53)41(55)25-36)47(69)51(73)59-27-35(57)29-67(58)23-17-15-13-11-9-7-8-10-12-14-16-18-24-68-30-38(63-64-68)28-60-52(74)48(70)44-32(2)46(66(6)34(44)4)50(72)62-37-20-22-40(54)42(56)26-37/h19-22,25-26,29-30H,7-18,23-24,27-28,57-58H2,1-6H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)/b35-29-
InChIKeyDYLHQWHSHHKVKX-MJPNWULPSA-N
XLogP7.40
TPSA246.39 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.17
LogP ≤ 57.40
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)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[14-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]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)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (CID 146512675) is 4-[2-[[1-[14-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]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)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]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)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NC/C(N)=C/N(N)CCCCCCCCCCCCCCn2cc(CNC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(F)c4)n(C)c3C)nn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-[[1-[14-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is DYLHQWHSHHKVKX-MJPNWULPSA-N. The full InChI is InChI=1S/C52H66F4N12O6/c1-31-43(33(3)65(5)45(31)49(71)61-36-19-21-39(53)41(55)25-36)47(69)51(73)59-27-35(57)29-67(58)23-17-15-13-11-9-7-8-10-12-14-16-18-24-68-30-38(63-64-68)28-60-52(74)48(70)44-32(2)46(66(6)34(44)4)50(72)62-37-20-22-40(54)42(56)26-37/h19-22,25-26,29-30H,7-18,23-24,27-28,57-58H2,1-6H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)/b35-29-.
What are the key properties of 4-[2-[[1-[14-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]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)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]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 1031.17 g/mol, XLogP of 7.40, 28 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)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]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 146512675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).