(2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H67F3N10O6S — CID 167312196

IUPAC(2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCN2CCN(c3ccc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6N)CC5)ncnc4c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C54H67F3N10O6S/c1-33(35-10-12-37(13-11-35)48-34(2)61-32-74-48)62-50(70)45-28-39(68)30-67(45)52(72)49(53(3,4)5)63-46(69)9-7-6-8-20-64-23-25-65(26-24-64)38-14-16-42-44(27-38)59-31-60-47(42)36-18-21-66(22-19-36)51(71)41-17-15-40(29-43(41)58)73-54(55,56)57/h10-17,27,29,31-33,36,39,45,49,68H,6-9,18-26,28,30,58H2,1-5H3,(H,62,70)(H,63,69)/t33-,39+,45-,49+/m0/s1
InChIKeyBOXPLNRWIHHHBO-CHCOZFFLSA-N
MW1041.25 g/mol
LogP7.61
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-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-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167312196) has the molecular formula C54H67F3N10O6S and a molecular weight of 1041.25 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-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-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID167312196
Molecular FormulaC54H67F3N10O6S
Molecular Weight1041.25 g/mol
Exact Mass1040.49
IUPAC Name(2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCN2CCN(c3ccc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6N)CC5)ncnc4c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C54H67F3N10O6S/c1-33(35-10-12-37(13-11-35)48-34(2)61-32-74-48)62-50(70)45-28-39(68)30-67(45)52(72)49(53(3,4)5)63-46(69)9-7-6-8-20-64-23-25-65(26-24-64)38-14-16-42-44(27-38)59-31-60-47(42)36-18-21-66(22-19-36)51(71)41-17-15-40(29-43(41)58)73-54(55,56)57/h10-17,27,29,31-33,36,39,45,49,68H,6-9,18-26,28,30,58H2,1-5H3,(H,62,70)(H,63,69)/t33-,39+,45-,49+/m0/s1
InChIKeyBOXPLNRWIHHHBO-CHCOZFFLSA-N
XLogP7.61
TPSA199.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.25
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-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-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-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-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167312196) is (2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-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-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-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-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCN2CCN(c3ccc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6N)CC5)ncnc4c3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is BOXPLNRWIHHHBO-CHCOZFFLSA-N. The full InChI is InChI=1S/C54H67F3N10O6S/c1-33(35-10-12-37(13-11-35)48-34(2)61-32-74-48)62-50(70)45-28-39(68)30-67(45)52(72)49(53(3,4)5)63-46(69)9-7-6-8-20-64-23-25-65(26-24-64)38-14-16-42-44(27-38)59-31-60-47(42)36-18-21-66(22-19-36)51(71)41-17-15-40(29-43(41)58)73-54(55,56)57/h10-17,27,29,31-33,36,39,45,49,68H,6-9,18-26,28,30,58H2,1-5H3,(H,62,70)(H,63,69)/t33-,39+,45-,49+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-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-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-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 1041.25 g/mol, XLogP of 7.61, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-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 167312196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).