methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C43H52ClF3N8O8 — CID 123605197

About methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123605197) has the molecular formula C43H52ClF3N8O8 and a molecular weight of 901.38 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123605197
• Molecular Formula: C43H52ClF3N8O8
• Molecular Weight: 901.38 g/mol
• Exact Mass: 900.35
• IUPAC Name: methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(C)CC1c1ncc(C2=CC=C(c3cc(Cl)c(NC(=O)c4ccc(NCCNC(=O)C(C)(C)CO)nc4)cc3OC(F)(F)F)CC2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C43H52ClF3N8O8/c1-24-17-33(55(22-24)39(58)36(54-41(60)61-4)27-11-15-62-16-12-27)37-51-21-32(52-37)26-7-5-25(6-8-26)29-18-30(44)31(19-34(29)63-43(45,46)47)53-38(57)28-9-10-35(50-20-28)48-13-14-49-40(59)42(2,3)23-56/h5,7,9-10,18-21,24,27,33,36,56H,6,8,11-17,22-23H2,1-4H3,(H,48,50)(H,49,59)(H,51,52)(H,53,57)(H,54,60)
• InChIKey: DOWLPSHJVDAHMH-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 209.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	901.38
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	6
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 methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 123605197) is methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CC(C)CC1c1ncc(C2=CC=C(c3cc(Cl)c(NC(=O)c4ccc(NCCNC(=O)C(C)(C)CO)nc4)cc3OC(F)(F)F)CC2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is DOWLPSHJVDAHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52ClF3N8O8/c1-24-17-33(55(22-24)39(58)36(54-41(60)61-4)27-11-15-62-16-12-27)37-51-21-32(52-37)26-7-5-25(6-8-26)29-18-30(44)31(19-34(29)63-43(45,46)47)53-38(57)28-9-10-35(50-20-28)48-13-14-49-40(59)42(2,3)23-56/h5,7,9-10,18-21,24,27,33,36,56H,6,8,11-17,22-23H2,1-4H3,(H,48,50)(H,49,59)(H,51,52)(H,53,57)(H,54,60).

What are the key properties of methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 901.38 g/mol, XLogP of 6.48, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123605197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).