(2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C60H84F3N11O8 — CID 169159752

About (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 169159752) has the molecular formula C60H84F3N11O8 and a molecular weight of 1144.39 g/mol. Its IUPAC name is (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• PubChem CID: 169159752
• Molecular Formula: C60H84F3N11O8
• Molecular Weight: 1144.39 g/mol
• Exact Mass: 1143.65
• IUPAC Name: (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• SMILES: CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(C3CCN(C(=O)C4CCC(NC(=O)CCCOC5CCC(OCCNC(=O)[C@H]6CC(=O)N(C)[C@@H]6c6cccnc6)CC5)CC4)CC3)nc3ccc(C(F)(F)F)cc23)C1=O
• InChI: InChI=1S/C60H84F3N11O8/c1-36(75)66-49-33-42(71-59(2,3)4)15-21-50(49)74-29-24-48(58(74)80)69-55-45-32-40(60(61,62)63)12-20-47(45)68-54(70-55)37-22-27-73(28-23-37)57(79)38-10-13-41(14-11-38)67-51(76)9-7-30-81-43-16-18-44(19-17-43)82-31-26-65-56(78)46-34-52(77)72(5)53(46)39-8-6-25-64-35-39/h6,8,12,20,25,32,35,37-38,41-44,46,48-50,53,71H,7,9-11,13-19,21-24,26-31,33-34H2,1-5H3,(H,65,78)(H,66,75)(H,67,76)(H,68,69,70)/t38?,41?,42-,43?,44?,46+,48+,49-,50+,53-/m1/s1
• InChIKey: VJMFBXCCHVTAOO-CENSSJFBSA-N
• XLogP: 6.71
• TPSA: 229.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.39
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 169159752) is (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(C3CCN(C(=O)C4CCC(NC(=O)CCCOC5CCC(OCCNC(=O)[C@H]6CC(=O)N(C)[C@@H]6c6cccnc6)CC5)CC4)CC3)nc3ccc(C(F)(F)F)cc23)C1=O.

What is the InChIKey of (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The InChIKey is VJMFBXCCHVTAOO-CENSSJFBSA-N. The full InChI is InChI=1S/C60H84F3N11O8/c1-36(75)66-49-33-42(71-59(2,3)4)15-21-50(49)74-29-24-48(58(74)80)69-55-45-32-40(60(61,62)63)12-20-47(45)68-54(70-55)37-22-27-73(28-23-37)57(79)38-10-13-41(14-11-38)67-51(76)9-7-30-81-43-16-18-44(19-17-43)82-31-26-65-56(78)46-34-52(77)72(5)53(46)39-8-6-25-64-35-39/h6,8,12,20,25,32,35,37-38,41-44,46,48-50,53,71H,7,9-11,13-19,21-24,26-31,33-34H2,1-5H3,(H,65,78)(H,66,75)(H,67,76)(H,68,69,70)/t38?,41?,42-,43?,44?,46+,48+,49-,50+,53-/m1/s1.

What are the key properties of (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

(2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 1144.39 g/mol, XLogP of 6.71, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169159752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).