(2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C54H75F3N10O7 — CID 178126337

IUPAC(2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCC(C)N(C)[C@@H]1CCC(N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCC(NC(=O)CCOCC3CCC(COCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)C1
InChIInChI=1S/C54H75F3N10O7/c1-33(2)65(3)40-16-18-46(67-23-19-44(53(67)72)63-50-41-26-38(54(55,56)57)13-17-43(41)60-32-61-50)45(27-40)64-51(70)36-11-14-39(15-12-36)62-47(68)20-24-73-30-34-7-9-35(10-8-34)31-74-25-22-59-52(71)42-28-48(69)66(4)49(42)37-6-5-21-58-29-37/h5-6,13,17,21,26,29,32-36,39-40,42,44-46,49H,7-12,14-16,18-20,22-25,27-28,30-31H2,1-4H3,(H,59,71)(H,62,68)(H,64,70)(H,60,61,63)/t34?,35?,36?,39?,40-,42+,44+,45-,46?,49-/m1/s1
InChIKeyZRNDJDFMRVNBTK-PBDSAEEESA-N
MW1033.25 g/mol
LogP6.04
Rot. Bonds20

About (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 178126337) has the molecular formula C54H75F3N10O7 and a molecular weight of 1033.25 g/mol. Its IUPAC name is (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID178126337
Molecular FormulaC54H75F3N10O7
Molecular Weight1033.25 g/mol
Exact Mass1032.58
IUPAC Name(2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCC(C)N(C)[C@@H]1CCC(N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCC(NC(=O)CCOCC3CCC(COCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)C1
InChIInChI=1S/C54H75F3N10O7/c1-33(2)65(3)40-16-18-46(67-23-19-44(53(67)72)63-50-41-26-38(54(55,56)57)13-17-43(41)60-32-61-50)45(27-40)64-51(70)36-11-14-39(15-12-36)62-47(68)20-24-73-30-34-7-9-35(10-8-34)31-74-25-22-59-52(71)42-28-48(69)66(4)49(42)37-6-5-21-58-29-37/h5-6,13,17,21,26,29,32-36,39-40,42,44-46,49H,7-12,14-16,18-20,22-25,27-28,30-31H2,1-4H3,(H,59,71)(H,62,68)(H,64,70)(H,60,61,63)/t34?,35?,36?,39?,40-,42+,44+,45-,46?,49-/m1/s1
InChIKeyZRNDJDFMRVNBTK-PBDSAEEESA-N
XLogP6.04
TPSA200.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.25
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 178126337) is (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CC(C)N(C)[C@@H]1CCC(N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCC(NC(=O)CCOCC3CCC(COCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)C1.
What is the InChIKey of (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is ZRNDJDFMRVNBTK-PBDSAEEESA-N. The full InChI is InChI=1S/C54H75F3N10O7/c1-33(2)65(3)40-16-18-46(67-23-19-44(53(67)72)63-50-41-26-38(54(55,56)57)13-17-43(41)60-32-61-50)45(27-40)64-51(70)36-11-14-39(15-12-36)62-47(68)20-24-73-30-34-7-9-35(10-8-34)31-74-25-22-59-52(71)42-28-48(69)66(4)49(42)37-6-5-21-58-29-37/h5-6,13,17,21,26,29,32-36,39-40,42,44-46,49H,7-12,14-16,18-20,22-25,27-28,30-31H2,1-4H3,(H,59,71)(H,62,68)(H,64,70)(H,60,61,63)/t34?,35?,36?,39?,40-,42+,44+,45-,46?,49-/m1/s1.
What are the key properties of (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
(2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 1033.25 g/mol, XLogP of 6.04, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 178126337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).