(2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H71F3N10O6S — CID 167435349

IUPAC(2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)C2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1
InChIInChI=1S/C56H71F3N10O6S/c1-31(35-9-11-37(12-10-35)49-33(3)61-30-76-49)63-52(72)46-26-42(70)29-69(46)54(74)50(55(5,6)7)66-48(71)17-20-67-18-13-38(14-19-67)53(73)68-21-15-36(16-22-68)43-27-44-45(28-47(43)75-8)64-34(4)65-51(44)62-32(2)39-23-40(56(57,58)59)25-41(60)24-39/h9-12,23-25,27-28,30-32,36,38,42,46,50,70H,13-22,26,29,60H2,1-8H3,(H,63,72)(H,66,71)(H,62,64,65)/t31-,32+,42+,46-,50+/m0/s1
InChIKeyORBWNKOQCFKKHL-IEUSZPRWSA-N
MW1069.31 g/mol
LogP8.33
Rot. Bonds15

About (2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167435349) has the molecular formula C56H71F3N10O6S and a molecular weight of 1069.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID167435349
Molecular FormulaC56H71F3N10O6S
Molecular Weight1069.31 g/mol
Exact Mass1068.52
IUPAC Name(2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)C2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1
InChIInChI=1S/C56H71F3N10O6S/c1-31(35-9-11-37(12-10-35)49-33(3)61-30-76-49)63-52(72)46-26-42(70)29-69(46)54(74)50(55(5,6)7)66-48(71)17-20-67-18-13-38(14-19-67)53(73)68-21-15-36(16-22-68)43-27-44-45(28-47(43)75-8)64-34(4)65-51(44)62-32(2)39-23-40(56(57,58)59)25-41(60)24-39/h9-12,23-25,27-28,30-32,36,38,42,46,50,70H,13-22,26,29,60H2,1-8H3,(H,63,72)(H,66,71)(H,62,64,65)/t31-,32+,42+,46-,50+/m0/s1
InChIKeyORBWNKOQCFKKHL-IEUSZPRWSA-N
XLogP8.33
TPSA208.24 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.31
LogP ≤ 58.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-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-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167435349) is (2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)C2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ORBWNKOQCFKKHL-IEUSZPRWSA-N. The full InChI is InChI=1S/C56H71F3N10O6S/c1-31(35-9-11-37(12-10-35)49-33(3)61-30-76-49)63-52(72)46-26-42(70)29-69(46)54(74)50(55(5,6)7)66-48(71)17-20-67-18-13-38(14-19-67)53(73)68-21-15-36(16-22-68)43-27-44-45(28-47(43)75-8)64-34(4)65-51(44)62-32(2)39-23-40(56(57,58)59)25-41(60)24-39/h9-12,23-25,27-28,30-32,36,38,42,46,50,70H,13-22,26,29,60H2,1-8H3,(H,63,72)(H,66,71)(H,62,64,65)/t31-,32+,42+,46-,50+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1069.31 g/mol, XLogP of 8.33, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[3-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidine-1-carbonyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167435349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).