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

C62H77ClFN9O10S — CID 139578982

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

tert-butyl 4-[6-chloro-8-fluoro-2-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 139578982) has the molecular formula C62H77ClFN9O10S and a molecular weight of 1194.87 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-2-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-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-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 139578982
• Molecular Formula: C62H77ClFN9O10S
• Molecular Weight: 1194.87 g/mol
• Exact Mass: 1193.52
• IUPAC Name: tert-butyl 4-[6-chloro-8-fluoro-2-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-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@@H](NC(=O)COCCOC2CCN(C[C@@H](C)Oc3nc(N4CCN(C(=O)OC(C)(C)C)CC4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C62H77ClFN9O10S/c1-36(82-59-68-53-47(56(69-59)71-22-24-72(25-23-71)60(79)83-62(7,8)9)31-48(63)51(52(53)64)46-29-42(74)28-41-12-10-11-13-45(41)46)32-70-20-18-44(19-21-70)81-27-26-80-34-50(76)67-55(61(4,5)6)58(78)73-33-43(75)30-49(73)57(77)66-37(2)39-14-16-40(17-15-39)54-38(3)65-35-84-54/h10-17,28-29,31,35-37,43-44,49,55,74-75H,18-27,30,32-34H2,1-9H3,(H,66,77)(H,67,76)/t36-,37+,43-,49+,55-/m1/s1
• InChIKey: PUHFBTMLFUVNNT-HRIDDQDDSA-N
• XLogP: 9.07
• TPSA: 221.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.87
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-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-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 139578982) is tert-butyl 4-[6-chloro-8-fluoro-2-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-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-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-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-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-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@@H](NC(=O)COCCOC2CCN(C[C@@H](C)Oc3nc(N4CCN(C(=O)OC(C)(C)C)CC4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)C(C)(C)C)cc1.

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

The InChIKey is PUHFBTMLFUVNNT-HRIDDQDDSA-N. The full InChI is InChI=1S/C62H77ClFN9O10S/c1-36(82-59-68-53-47(56(69-59)71-22-24-72(25-23-71)60(79)83-62(7,8)9)31-48(63)51(52(53)64)46-29-42(74)28-41-12-10-11-13-45(41)46)32-70-20-18-44(19-21-70)81-27-26-80-34-50(76)67-55(61(4,5)6)58(78)73-33-43(75)30-49(73)57(77)66-37(2)39-14-16-40(17-15-39)54-38(3)65-35-84-54/h10-17,28-29,31,35-37,43-44,49,55,74-75H,18-27,30,32-34H2,1-9H3,(H,66,77)(H,67,76)/t36-,37+,43-,49+,55-/m1/s1.

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

tert-butyl 4-[6-chloro-8-fluoro-2-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 1194.87 g/mol, XLogP of 9.07, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-8-fluoro-2-[(2R)-1-[4-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]piperidin-1-yl]propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139578982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).