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

C57H63F2N7O8S — CID 172579256

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

tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate (PubChem CID 172579256) has the molecular formula C57H63F2N7O8S and a molecular weight of 1044.23 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
• PubChem CID: 172579256
• Molecular Formula: C57H63F2N7O8S
• Molecular Weight: 1044.23 g/mol
• Exact Mass: 1043.44
• IUPAC Name: tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
• SMILES: Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=NC(=O)OC(C)(C)C)cc2c1OC[C@H](Cc1ccc(F)c(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)c1)C2=O
• InChI: InChI=1S/C57H63F2N7O8S/c1-31-21-39(58)16-17-41(31)42-24-35(27-65-20-19-64(10)54(65)63-55(72)74-57(7,8)9)25-44-47(68)38(29-73-48(42)44)22-34-11-18-45(59)43(23-34)51(69)62-50(56(4,5)6)53(71)66-28-40(67)26-46(66)52(70)61-32(2)36-12-14-37(15-13-36)49-33(3)60-30-75-49/h11-21,23-25,30,32,38,40,46,50,67H,22,26-29H2,1-10H3,(H,61,70)(H,62,69)/t32-,38-,40+,46-,50+/m0/s1
• InChIKey: HKVFKYAGSODKRL-PQARVCFZSA-N
• XLogP: 8.81
• TPSA: 186.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.23
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate (CID 172579256) is tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate is Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=NC(=O)OC(C)(C)C)cc2c1OC[C@H](Cc1ccc(F)c(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)c1)C2=O.

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

The InChIKey is HKVFKYAGSODKRL-PQARVCFZSA-N. The full InChI is InChI=1S/C57H63F2N7O8S/c1-31-21-39(58)16-17-41(31)42-24-35(27-65-20-19-64(10)54(65)63-55(72)74-57(7,8)9)25-44-47(68)38(29-73-48(42)44)22-34-11-18-45(59)43(23-34)51(69)62-50(56(4,5)6)53(71)66-28-40(67)26-46(66)52(70)61-32(2)36-12-14-37(15-13-36)49-33(3)60-30-75-49/h11-21,23-25,30,32,38,40,46,50,67H,22,26-29H2,1-10H3,(H,61,70)(H,62,69)/t32-,38-,40+,46-,50+/m0/s1.

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

tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate has a molecular weight of 1044.23 g/mol, XLogP of 8.81, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate is sourced from PubChem (CID 172579256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).