tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

C65H83ClFN11O9S — CID 139579238

About tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 139579238) has the molecular formula C65H83ClFN11O9S and a molecular weight of 1248.96 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 139579238
• Molecular Formula: C65H83ClFN11O9S
• Molecular Weight: 1248.96 g/mol
• Exact Mass: 1247.58
• IUPAC Name: tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(CCOCCN3CCC(Oc4nc(N5CCN(C(=O)OC(C)(C)C)CC5)c5cc(Cl)c(-c6cc(O)cc7ccccc67)c(F)c5n4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C65H83ClFN11O9S/c1-40(42-13-15-43(16-14-42)57-41(2)68-39-88-57)69-60(82)52-35-46(80)37-78(52)61(83)58(64(3,4)5)70-53(81)38-75-23-21-74(22-24-75)30-32-85-31-29-73-19-17-47(18-20-73)86-62-71-56-50(59(72-62)76-25-27-77(28-26-76)63(84)87-65(6,7)8)36-51(66)54(55(56)67)49-34-45(79)33-44-11-9-10-12-48(44)49/h9-16,33-34,36,39-40,46-47,52,58,79-80H,17-32,35,37-38H2,1-8H3,(H,69,82)(H,70,81)/t40-,46+,52-,58?/m0/s1
• InChIKey: VUOSGJCUQBSERA-LETLKPNXSA-N
• XLogP: 8.28
• TPSA: 218.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.96
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 139579238) is tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(CCOCCN3CCC(Oc4nc(N5CCN(C(=O)OC(C)(C)C)CC5)c5cc(Cl)c(-c6cc(O)cc7ccccc67)c(F)c5n4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is VUOSGJCUQBSERA-LETLKPNXSA-N. The full InChI is InChI=1S/C65H83ClFN11O9S/c1-40(42-13-15-43(16-14-42)57-41(2)68-39-88-57)69-60(82)52-35-46(80)37-78(52)61(83)58(64(3,4)5)70-53(81)38-75-23-21-74(22-24-75)30-32-85-31-29-73-19-17-47(18-20-73)86-62-71-56-50(59(72-62)76-25-27-77(28-26-76)63(84)87-65(6,7)8)36-51(66)54(55(56)67)49-34-45(79)33-44-11-9-10-12-48(44)49/h9-16,33-34,36,39-40,46-47,52,58,79-80H,17-32,35,37-38H2,1-8H3,(H,69,82)(H,70,81)/t40-,46+,52-,58?/m0/s1.

What are the key properties of tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 1248.96 g/mol, XLogP of 8.28, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-8-fluoro-2-[1-[2-[2-[4-[2-[[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]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]ethyl]piperidin-4-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139579238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).