N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide

C51H70F3N11O5 — CID 167464635

About N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide

N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 167464635) has the molecular formula C51H70F3N11O5 and a molecular weight of 974.19 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 167464635
• Molecular Formula: C51H70F3N11O5
• Molecular Weight: 974.19 g/mol
• Exact Mass: 973.55
• IUPAC Name: N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-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)CCCN2CCC3(CCC(C(=O)NCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)C1
• InChI: InChI=1S/C51H70F3N11O5/c1-32(2)62(3)36-10-12-42(65-24-15-40(49(65)70)61-46-37-27-35(51(52,53)54)9-11-39(37)58-31-59-46)41(28-36)60-43(66)8-6-23-64-25-18-50(19-26-64)16-13-33(14-17-50)47(68)56-21-22-57-48(69)38-29-44(67)63(4)45(38)34-7-5-20-55-30-34/h5,7,9,11,20,27,30-33,36,38,40-42,45H,6,8,10,12-19,21-26,28-29H2,1-4H3,(H,56,68)(H,57,69)(H,60,66)(H,58,59,61)/t36-,38+,40+,41-,42+,45-/m1/s1
• InChIKey: KKOHAZTXANBJPK-ZYELZPHPSA-N
• XLogP: 5.31
• TPSA: 185.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.19
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
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 N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide (CID 167464635) is N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-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)CCCN2CCC3(CCC(C(=O)NCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)C1.

What is the InChIKey of N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The InChIKey is KKOHAZTXANBJPK-ZYELZPHPSA-N. The full InChI is InChI=1S/C51H70F3N11O5/c1-32(2)62(3)36-10-12-42(65-24-15-40(49(65)70)61-46-37-27-35(51(52,53)54)9-11-39(37)58-31-59-46)41(28-36)60-43(66)8-6-23-64-25-18-50(19-26-64)16-13-33(14-17-50)47(68)56-21-22-57-48(69)38-29-44(67)63(4)45(38)34-7-5-20-55-30-34/h5,7,9,11,20,27,30-33,36,38,40-42,45H,6,8,10,12-19,21-26,28-29H2,1-4H3,(H,56,68)(H,57,69)(H,60,66)(H,58,59,61)/t36-,38+,40+,41-,42+,45-/m1/s1.

What are the key properties of N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide?

N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 974.19 g/mol, XLogP of 5.31, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[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]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 167464635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).