tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate

C62H75F4N9O12S — CID 172579252

About tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate

tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate (PubChem CID 172579252) has the molecular formula C62H75F4N9O12S and a molecular weight of 1246.39 g/mol. Its IUPAC name is tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
• PubChem CID: 172579252
• Molecular Formula: C62H75F4N9O12S
• Molecular Weight: 1246.39 g/mol
• Exact Mass: 1245.52
• IUPAC Name: tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
• SMILES: CCn1cc(-c2cc(Cn3ccn(C)c3=NC(=O)OC(C)(C)C)cc3c2OCC(Cc2ccc(F)c(OCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c2)C3=O)c(C(F)(F)F)n1
• InChI: InChI=1S/C62H75F4N9O12S/c1-10-74-33-46(54(71-74)62(64,65)66)44-26-40(31-73-18-17-72(9)58(73)70-59(81)87-61(6,7)8)27-45-51(78)42(34-86-52(44)45)25-39-13-16-47(63)49(28-39)85-24-23-83-20-19-82-21-22-84-35-50(77)69-55(60(3,4)5)57(80)75-32-43(76)29-48(75)56(79)67-30-38-11-14-41(15-12-38)53-37(2)68-36-88-53/h11-18,26-28,33,36,42-43,48,55,76H,10,19-25,29-32,34-35H2,1-9H3,(H,67,79)(H,69,77)/t42?,43-,48+,55-/m1/s1
• InChIKey: XRQPGLLPCMBBMP-XULKJMDKSA-N
• XLogP: 7.86
• TPSA: 241.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.39
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?

The IUPAC name of tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate (CID 172579252) is tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?

The canonical SMILES for tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate is CCn1cc(-c2cc(Cn3ccn(C)c3=NC(=O)OC(C)(C)C)cc3c2OCC(Cc2ccc(F)c(OCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c2)C3=O)c(C(F)(F)F)n1.

What is the InChIKey of tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?

The InChIKey is XRQPGLLPCMBBMP-XULKJMDKSA-N. The full InChI is InChI=1S/C62H75F4N9O12S/c1-10-74-33-46(54(71-74)62(64,65)66)44-26-40(31-73-18-17-72(9)58(73)70-59(81)87-61(6,7)8)27-45-51(78)42(34-86-52(44)45)25-39-13-16-47(63)49(28-39)85-24-23-83-20-19-82-21-22-84-35-50(77)69-55(60(3,4)5)57(80)75-32-43(76)29-48(75)56(79)67-30-38-11-14-41(15-12-38)53-37(2)68-36-88-53/h11-18,26-28,33,36,42-43,48,55,76H,10,19-25,29-32,34-35H2,1-9H3,(H,67,79)(H,69,77)/t42?,43-,48+,55-/m1/s1.

What are the key properties of tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?

tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate has a molecular weight of 1246.39 g/mol, XLogP of 7.86, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate is sourced from PubChem (CID 172579252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).