(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid

C41H54F3N7O9 — CID 58222998

IUPAC(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)CCCCCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CN(C(=O)OC(C)(C)C)C[C@@H]4C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C41H54F3N7O9/c1-39(2,3)59-32(52)12-10-8-7-9-11-21-57-29-19-13-26(14-20-29)22-45-35-48-36(50-37(49-35)58-25-41(42,43)44)46-28-17-15-27(16-18-28)33(53)47-31-24-51(23-30(31)34(54)55)38(56)60-40(4,5)6/h13-20,30-31H,7-12,21-25H2,1-6H3,(H,47,53)(H,54,55)(H2,45,46,48,49,50)/t30-,31?/m0/s1
InChIKeySMZFODRQLRGEBQ-FSRLHOSWSA-N
MW845.92 g/mol
LogP7.28
Rot. Bonds19

About (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid

(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid (PubChem CID 58222998) has the molecular formula C41H54F3N7O9 and a molecular weight of 845.92 g/mol. Its IUPAC name is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid
PubChem CID58222998
Molecular FormulaC41H54F3N7O9
Molecular Weight845.92 g/mol
Exact Mass845.39
IUPAC Name(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)CCCCCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CN(C(=O)OC(C)(C)C)C[C@@H]4C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C41H54F3N7O9/c1-39(2,3)59-32(52)12-10-8-7-9-11-21-57-29-19-13-26(14-20-29)22-45-35-48-36(50-37(49-35)58-25-41(42,43)44)46-28-17-15-27(16-18-28)33(53)47-31-24-51(23-30(31)34(54)55)38(56)60-40(4,5)6/h13-20,30-31H,7-12,21-25H2,1-6H3,(H,47,53)(H,54,55)(H2,45,46,48,49,50)/t30-,31?/m0/s1
InChIKeySMZFODRQLRGEBQ-FSRLHOSWSA-N
XLogP7.28
TPSA203.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.92
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid 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 (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid (CID 58222998) is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)CCCCCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CN(C(=O)OC(C)(C)C)C[C@@H]4C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid?
The InChIKey is SMZFODRQLRGEBQ-FSRLHOSWSA-N. The full InChI is InChI=1S/C41H54F3N7O9/c1-39(2,3)59-32(52)12-10-8-7-9-11-21-57-29-19-13-26(14-20-29)22-45-35-48-36(50-37(49-35)58-25-41(42,43)44)46-28-17-15-27(16-18-28)33(53)47-31-24-51(23-30(31)34(54)55)38(56)60-40(4,5)6/h13-20,30-31H,7-12,21-25H2,1-6H3,(H,47,53)(H,54,55)(H2,45,46,48,49,50)/t30-,31?/m0/s1.
What are the key properties of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid?
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid has a molecular weight of 845.92 g/mol, XLogP of 7.28, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58222998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).