(2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C54H76F3N11O5 — CID 167463984

About (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 167463984) has the molecular formula C54H76F3N11O5 and a molecular weight of 1016.27 g/mol. Its IUPAC name is (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• PubChem CID: 167463984
• Molecular Formula: C54H76F3N11O5
• Molecular Weight: 1016.27 g/mol
• Exact Mass: 1015.60
• IUPAC Name: (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCC(N3CCN(C(=O)CCCCCCCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)C1
• InChI: InChI=1S/C54H76F3N11O5/c1-35(2)64(3)40-19-21-46(68-25-22-44(53(68)73)62-50-41-30-38(54(55,56)57)16-20-43(41)60-34-61-50)45(31-40)63-51(71)36-14-17-39(18-15-36)66-26-28-67(29-27-66)47(69)13-9-7-5-6-8-10-24-59-52(72)42-32-48(70)65(4)49(42)37-12-11-23-58-33-37/h11-12,16,20,23,30,33-36,39-40,42,44-46,49H,5-10,13-15,17-19,21-22,24-29,31-32H2,1-4H3,(H,59,72)(H,63,71)(H,60,61,62)/t36?,39?,40-,42+,44+,45-,46+,49-/m1/s1
• InChIKey: WJULHDAGMPWCHN-ZJYBEMNPSA-N
• XLogP: 6.57
• TPSA: 176.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.27
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 167463984) is (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCC(N3CCN(C(=O)CCCCCCCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)C1.

What is the InChIKey of (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The InChIKey is WJULHDAGMPWCHN-ZJYBEMNPSA-N. The full InChI is InChI=1S/C54H76F3N11O5/c1-35(2)64(3)40-19-21-46(68-25-22-44(53(68)73)62-50-41-30-38(54(55,56)57)16-20-43(41)60-34-61-50)45(31-40)63-51(71)36-14-17-39(18-15-36)66-26-28-67(29-27-66)47(69)13-9-7-5-6-8-10-24-59-52(72)42-32-48(70)65(4)49(42)37-12-11-23-58-33-37/h11-12,16,20,23,30,33-36,39-40,42,44-46,49H,5-10,13-15,17-19,21-22,24-29,31-32H2,1-4H3,(H,59,72)(H,63,71)(H,60,61,62)/t36?,39?,40-,42+,44+,45-,46+,49-/m1/s1.

What are the key properties of (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

(2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 1016.27 g/mol, XLogP of 6.57, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-methyl-N-[9-[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]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167463984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).