(2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H73ClFN9O9S — CID 139578718

IUPAC(2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOC2CCN(CC(C)Oc3nc(N4CCNCC4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C59H73ClFN9O9S/c1-35(79-58-66-52-46(55(67-58)69-21-17-62-18-22-69)30-47(60)50(51(52)61)45-28-41(71)27-40-9-7-8-10-44(40)45)31-68-19-15-43(16-20-68)78-26-25-76-23-24-77-33-49(73)65-54(59(4,5)6)57(75)70-32-42(72)29-48(70)56(74)64-36(2)38-11-13-39(14-12-38)53-37(3)63-34-80-53/h7-14,27-28,30,34-36,42-43,48,54,62,71-72H,15-26,29,31-33H2,1-6H3,(H,64,74)(H,65,73)/t35?,36?,42-,48+,54?/m1/s1
InChIKeyXUKAHLRWZJOHOK-IOWDJOQBSA-N
MW1138.80 g/mol
LogP7.44
Rot. Bonds21

About (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139578718) has the molecular formula C59H73ClFN9O9S and a molecular weight of 1138.80 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID139578718
Molecular FormulaC59H73ClFN9O9S
Molecular Weight1138.80 g/mol
Exact Mass1137.49
IUPAC Name(2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOC2CCN(CC(C)Oc3nc(N4CCNCC4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C59H73ClFN9O9S/c1-35(79-58-66-52-46(55(67-58)69-21-17-62-18-22-69)30-47(60)50(51(52)61)45-28-41(71)27-40-9-7-8-10-44(40)45)31-68-19-15-43(16-20-68)78-26-25-76-23-24-77-33-49(73)65-54(59(4,5)6)57(75)70-32-42(72)29-48(70)56(74)64-36(2)38-11-13-39(14-12-38)53-37(3)63-34-80-53/h7-14,27-28,30,34-36,42-43,48,54,62,71-72H,15-26,29,31-33H2,1-6H3,(H,64,74)(H,65,73)/t35?,36?,42-,48+,54?/m1/s1
InChIKeyXUKAHLRWZJOHOK-IOWDJOQBSA-N
XLogP7.44
TPSA213.07 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.80
LogP ≤ 57.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 139578718) is (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOC2CCN(CC(C)Oc3nc(N4CCNCC4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is XUKAHLRWZJOHOK-IOWDJOQBSA-N. The full InChI is InChI=1S/C59H73ClFN9O9S/c1-35(79-58-66-52-46(55(67-58)69-21-17-62-18-22-69)30-47(60)50(51(52)61)45-28-41(71)27-40-9-7-8-10-44(40)45)31-68-19-15-43(16-20-68)78-26-25-76-23-24-77-33-49(73)65-54(59(4,5)6)57(75)70-32-42(72)29-48(70)56(74)64-36(2)38-11-13-39(14-12-38)53-37(3)63-34-80-53/h7-14,27-28,30,34-36,42-43,48,54,62,71-72H,15-26,29,31-33H2,1-6H3,(H,64,74)(H,65,73)/t35?,36?,42-,48+,54?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1138.80 g/mol, XLogP of 7.44, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[[2-[2-[2-[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139578718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).