tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C70H80F2N12O10S — CID 164875384

About tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875384) has the molecular formula C70H80F2N12O10S and a molecular weight of 1319.55 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 164875384
• Molecular Formula: C70H80F2N12O10S
• Molecular Weight: 1319.55 g/mol
• Exact Mass: 1318.58
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6c5cnn6C5CCCCO5)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7C(=O)OC(C)(C)C)nc(OC6CCOCC6)nc45)cc3F)nn2)cc1
• InChI: InChI=1S/C70H80F2N12O10S/c1-37(2)62(67(88)82-32-46(86)26-57(82)66(87)75-55(34-85)42-14-16-43(17-15-42)64-39(4)73-36-95-64)83-33-54(78-79-83)48-18-11-40(24-53(48)72)35-92-63-60(59-38(3)52(71)28-56-51(59)29-74-84(56)58-10-8-9-21-91-58)49(41-12-13-41)27-50-61(63)76-68(93-47-19-22-90-23-20-47)77-65(50)80-30-45-25-44(80)31-81(45)69(89)94-70(5,6)7/h11,14-18,24,27-29,33,36-37,41,44-47,55,57-58,62,85-86H,8-10,12-13,19-23,25-26,30-32,34-35H2,1-7H3,(H,75,87)/t44-,45-,46+,55-,57-,58?,62-/m0/s1
• InChIKey: XNOHQYAQLAPAPA-PNDVJALOSA-N
• XLogP: 10.84
• TPSA: 246.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.55
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875384) is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6c5cnn6C5CCCCO5)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7C(=O)OC(C)(C)C)nc(OC6CCOCC6)nc45)cc3F)nn2)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is XNOHQYAQLAPAPA-PNDVJALOSA-N. The full InChI is InChI=1S/C70H80F2N12O10S/c1-37(2)62(67(88)82-32-46(86)26-57(82)66(87)75-55(34-85)42-14-16-43(17-15-42)64-39(4)73-36-95-64)83-33-54(78-79-83)48-18-11-40(24-53(48)72)35-92-63-60(59-38(3)52(71)28-56-51(59)29-74-84(56)58-10-8-9-21-91-58)49(41-12-13-41)27-50-61(63)76-68(93-47-19-22-90-23-20-47)77-65(50)80-30-45-25-44(80)31-81(45)69(89)94-70(5,6)7/h11,14-18,24,27-29,33,36-37,41,44-47,55,57-58,62,85-86H,8-10,12-13,19-23,25-26,30-32,34-35H2,1-7H3,(H,75,87)/t44-,45-,46+,55-,57-,58?,62-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1319.55 g/mol, XLogP of 10.84, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[3-fluoro-4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).