2-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-carboxylic acid

C64H84ClFN10O11S — CID 139578734

About 2-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-carboxylic acid

2-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-carboxylic acid (PubChem CID 139578734) has the molecular formula C64H84ClFN10O11S and a molecular weight of 1255.95 g/mol. Its IUPAC name is 2-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-carboxylic acid.

Molecular Properties

• Compound Name: 2-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-carboxylic acid
• PubChem CID: 139578734
• Molecular Formula: C64H84ClFN10O11S
• Molecular Weight: 1255.95 g/mol
• Exact Mass: 1254.57
• IUPAC Name: 2-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-carboxylic acid
• 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)O)C(C(C)(C)C)C3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C(C)(C)C)cc1
• InChI: InChI=1S/C64H84ClFN10O11S/c1-39(41-15-17-42(18-16-41)56-40(2)68-38-88-56)69-59(80)50-33-45(78)35-76(50)60(81)57(64(6,7)8)70-52(79)37-87-30-29-86-28-27-85-26-25-84-24-23-73(9)20-12-19-67-61-71-55-48(58(72-61)74-21-22-75(62(82)83)51(36-74)63(3,4)5)34-49(65)53(54(55)66)47-32-44(77)31-43-13-10-11-14-46(43)47/h10-11,13-18,31-32,34,38-39,45,50-51,57,77-78H,12,19-30,33,35-37H2,1-9H3,(H,69,80)(H,70,79)(H,82,83)(H,67,71,72)/t39-,45+,50-,51?,57+/m0/s1
• InChIKey: YPMZKUIRRUJYSQ-QGSYMHGPSA-N
• XLogP: 8.77
• TPSA: 253.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1255.95
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	6
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 2-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-carboxylic acid?

The IUPAC name of 2-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-carboxylic acid (CID 139578734) is 2-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-carboxylic acid.

What is the SMILES notation for 2-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-carboxylic acid?

The canonical SMILES for 2-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-carboxylic acid 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)O)C(C(C)(C)C)C3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C(C)(C)C)cc1.

What is the InChIKey of 2-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-carboxylic acid?

The InChIKey is YPMZKUIRRUJYSQ-QGSYMHGPSA-N. The full InChI is InChI=1S/C64H84ClFN10O11S/c1-39(41-15-17-42(18-16-41)56-40(2)68-38-88-56)69-59(80)50-33-45(78)35-76(50)60(81)57(64(6,7)8)70-52(79)37-87-30-29-86-28-27-85-26-25-84-24-23-73(9)20-12-19-67-61-71-55-48(58(72-61)74-21-22-75(62(82)83)51(36-74)63(3,4)5)34-49(65)53(54(55)66)47-32-44(77)31-43-13-10-11-14-46(43)47/h10-11,13-18,31-32,34,38-39,45,50-51,57,77-78H,12,19-30,33,35-37H2,1-9H3,(H,69,80)(H,70,79)(H,82,83)(H,67,71,72)/t39-,45+,50-,51?,57+/m0/s1.

What are the key properties of 2-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-carboxylic acid?

2-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-carboxylic acid has a molecular weight of 1255.95 g/mol, XLogP of 8.77, 27 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-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-carboxylic acid is sourced from PubChem (CID 139578734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).