tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

C64H84ClFN10O11S — CID 139578736

About tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 139578736) has the molecular formula C64H84ClFN10O11S and a molecular weight of 1255.95 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 139578736
• Molecular Formula: C64H84ClFN10O11S
• Molecular Weight: 1255.95 g/mol
• Exact Mass: 1254.57
• IUPAC Name: tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-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)COCCOCCOCCOCCN(C)CCCNc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C(C)(C)C)cc1
• InChI: InChI=1S/C64H84ClFN10O11S/c1-40(42-15-17-43(18-16-42)56-41(2)68-39-88-56)69-59(80)51-35-46(78)37-76(51)60(81)57(63(3,4)5)70-52(79)38-86-32-31-85-30-29-84-28-27-83-26-25-73(9)20-12-19-67-61-71-55-49(58(72-61)74-21-23-75(24-22-74)62(82)87-64(6,7)8)36-50(65)53(54(55)66)48-34-45(77)33-44-13-10-11-14-47(44)48/h10-11,13-18,33-34,36,39-40,46,51,57,77-78H,12,19-32,35,37-38H2,1-9H3,(H,69,80)(H,70,79)(H,67,71,72)/t40-,46+,51-,57+/m0/s1
• InChIKey: ZPTFXTXERKTIJK-JOQDVUQYSA-N
• XLogP: 8.61
• TPSA: 242.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.95
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	5
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 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 139578736) is tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-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-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-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)COCCOCCOCCOCCN(C)CCCNc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C(C)(C)C)cc1.

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

The InChIKey is ZPTFXTXERKTIJK-JOQDVUQYSA-N. The full InChI is InChI=1S/C64H84ClFN10O11S/c1-40(42-15-17-43(18-16-42)56-41(2)68-39-88-56)69-59(80)51-35-46(78)37-76(51)60(81)57(63(3,4)5)70-52(79)38-86-32-31-85-30-29-84-28-27-83-26-25-73(9)20-12-19-67-61-71-55-49(58(72-61)74-21-23-75(24-22-74)62(82)87-64(6,7)8)36-50(65)53(54(55)66)48-34-45(77)33-44-13-10-11-14-47(44)48/h10-11,13-18,33-34,36,39-40,46,51,57,77-78H,12,19-32,35,37-38H2,1-9H3,(H,69,80)(H,70,79)(H,67,71,72)/t40-,46+,51-,57+/m0/s1.

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

tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 1255.95 g/mol, XLogP of 8.61, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-8-fluoro-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-methylamino]propylamino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139578736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).