(2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C59H75ClFN11O7S — CID 155778035

IUPAC(2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1
InChIInChI=1S/C59H75ClFN11O7S/c1-6-51(74)67-48-32-44-47(63-36-64-56(44)66-41-18-19-46(61)45(60)30-41)33-50(48)79-29-11-22-69-23-20-42(21-24-69)70-25-27-71(28-26-70)53(76)13-10-8-7-9-12-52(75)68-55(59(3,4)5)58(78)72-35-43(73)31-49(72)57(77)62-34-39-14-16-40(17-15-39)54-38(2)65-37-80-54/h6,14-19,30,32-33,36-37,42-43,49,55,73H,1,7-13,20-29,31,34-35H2,2-5H3,(H,62,77)(H,67,74)(H,68,75)(H,63,64,66)/t43-,49+,55-/m1/s1
InChIKeyMNSHNPACFNXTEI-CEQYZTRESA-N
MW1136.84 g/mol
LogP8.25
Rot. Bonds23

About (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155778035) has the molecular formula C59H75ClFN11O7S and a molecular weight of 1136.84 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID155778035
Molecular FormulaC59H75ClFN11O7S
Molecular Weight1136.84 g/mol
Exact Mass1135.52
IUPAC Name(2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1
InChIInChI=1S/C59H75ClFN11O7S/c1-6-51(74)67-48-32-44-47(63-36-64-56(44)66-41-18-19-46(61)45(60)30-41)33-50(48)79-29-11-22-69-23-20-42(21-24-69)70-25-27-71(28-26-70)53(76)13-10-8-7-9-12-52(75)68-55(59(3,4)5)58(78)72-35-43(73)31-49(72)57(77)62-34-39-14-16-40(17-15-39)54-38(2)65-37-80-54/h6,14-19,30,32-33,36-37,42-43,49,55,73H,1,7-13,20-29,31,34-35H2,2-5H3,(H,62,77)(H,67,74)(H,68,75)(H,63,64,66)/t43-,49+,55-/m1/s1
InChIKeyMNSHNPACFNXTEI-CEQYZTRESA-N
XLogP8.25
TPSA214.56 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.84
LogP ≤ 58.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155778106
(2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175103239
1-[2-[[13-[4-[(4-anilino-6-methoxyquinazolin-7-yl)oxymethyl]piperidin-1-yl]-13-oxotridecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 172875560
1-[2-[[10-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175470267
1-[(2S)-2-[[14-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175470313
1-[2-[[5-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175470258
tert-butyl 4-[11-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]piperazine-1-carboxylate
CID 175162242
(2S,4R)-1-[(2S)-2-[6-[4-(aminomethyl)piperidin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170976196
sodium;6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-ol;(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoate;tert-butyl 6-propoxyhexanoate;6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[2-[4-(3-chloro-4-fluoroanilino)-6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxyethoxy]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-hydroxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide;4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;(E)-4-(dimethylamino)but-2-enoic acid;methane;hydroxide;dihydrochloride
CID 160758733
(2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155163824
1-[2-[3-[2-[3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175470326
(2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177047082

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155778035) is (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MNSHNPACFNXTEI-CEQYZTRESA-N. The full InChI is InChI=1S/C59H75ClFN11O7S/c1-6-51(74)67-48-32-44-47(63-36-64-56(44)66-41-18-19-46(61)45(60)30-41)33-50(48)79-29-11-22-69-23-20-42(21-24-69)70-25-27-71(28-26-70)53(76)13-10-8-7-9-12-52(75)68-55(59(3,4)5)58(78)72-35-43(73)31-49(72)57(77)62-34-39-14-16-40(17-15-39)54-38(2)65-37-80-54/h6,14-19,30,32-33,36-37,42-43,49,55,73H,1,7-13,20-29,31,34-35H2,2-5H3,(H,62,77)(H,67,74)(H,68,75)(H,63,64,66)/t43-,49+,55-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1136.84 g/mol, XLogP of 8.25, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[8-[4-[1-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidin-4-yl]piperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155778035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).