(2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C54H75F3N10O7 — CID 167464596

About (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 167464596) has the molecular formula C54H75F3N10O7 and a molecular weight of 1033.25 g/mol. Its IUPAC name is (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• PubChem CID: 167464596
• Molecular Formula: C54H75F3N10O7
• Molecular Weight: 1033.25 g/mol
• Exact Mass: 1032.58
• IUPAC Name: (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• SMILES: CCN1C(=O)C[C@H](C(=O)NCCOC2CCC(OCCCC(=O)NC3CCC(C(=O)N[C@@H]4C[C@H](N(C)C(C)C)CC[C@@H]4N4CC[C@H](Nc5ncnc6ccc(C(F)(F)F)cc56)C4=O)CC3)CC2)[C@H]1c1cccnc1
• InChI: InChI=1S/C54H75F3N10O7/c1-5-66-48(69)30-42(49(66)35-8-6-23-58-31-35)52(71)59-24-27-74-40-18-16-39(17-19-40)73-26-7-9-47(68)62-37-13-10-34(11-14-37)51(70)64-45-29-38(65(4)33(2)3)15-21-46(45)67-25-22-44(53(67)72)63-50-41-28-36(54(55,56)57)12-20-43(41)60-32-61-50/h6,8,12,20,23,28,31-34,37-40,42,44-46,49H,5,7,9-11,13-19,21-22,24-27,29-30H2,1-4H3,(H,59,71)(H,62,68)(H,64,70)(H,60,61,63)/t34?,37?,38-,39?,40?,42+,44+,45-,46+,49-/m1/s1
• InChIKey: SZWVAUUXGLPHIE-ZHTKMDAKSA-N
• XLogP: 6.33
• TPSA: 200.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.25
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 167464596) is (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CCN1C(=O)C[C@H](C(=O)NCCOC2CCC(OCCCC(=O)NC3CCC(C(=O)N[C@@H]4C[C@H](N(C)C(C)C)CC[C@@H]4N4CC[C@H](Nc5ncnc6ccc(C(F)(F)F)cc56)C4=O)CC3)CC2)[C@H]1c1cccnc1.

What is the InChIKey of (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The InChIKey is SZWVAUUXGLPHIE-ZHTKMDAKSA-N. The full InChI is InChI=1S/C54H75F3N10O7/c1-5-66-48(69)30-42(49(66)35-8-6-23-58-31-35)52(71)59-24-27-74-40-18-16-39(17-19-40)73-26-7-9-47(68)62-37-13-10-34(11-14-37)51(70)64-45-29-38(65(4)33(2)3)15-21-46(45)67-25-22-44(53(67)72)63-50-41-28-36(54(55,56)57)12-20-43(41)60-32-61-50/h6,8,12,20,23,28,31-34,37-40,42,44-46,49H,5,7,9-11,13-19,21-22,24-27,29-30H2,1-4H3,(H,59,71)(H,62,68)(H,64,70)(H,60,61,63)/t34?,37?,38-,39?,40?,42+,44+,45-,46+,49-/m1/s1.

What are the key properties of (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

(2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 1033.25 g/mol, XLogP of 6.33, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,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]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167464596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).