(2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H79F2N11O7S — CID 177188378

IUPAC(2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2c(NC3CCN(CCCC(=O)NCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C56H79F2N11O7S/c1-37-49(77-36-61-37)39-15-13-38(14-16-39)34-60-52(73)44-31-41(70)35-69(44)53(74)50(55(2,3)4)64-48(72)11-8-21-59-47(71)12-9-24-67-26-17-40(18-27-67)62-51-42-32-45(75-5)46(76-30-10-25-66-22-6-7-23-66)33-43(42)63-54(65-51)68-28-19-56(57,58)20-29-68/h13-16,32-33,36,40-41,44,50,70H,6-12,17-31,34-35H2,1-5H3,(H,59,71)(H,60,73)(H,64,72)(H,62,63,65)/t41-,44+,50-/m1/s1
InChIKeyZVVDFVDWMQZGQL-YMCKWGLLSA-N
MW1088.38 g/mol
LogP6.53
Rot. Bonds23

About (2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 177188378) has the molecular formula C56H79F2N11O7S and a molecular weight of 1088.38 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-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-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID177188378
Molecular FormulaC56H79F2N11O7S
Molecular Weight1088.38 g/mol
Exact Mass1087.59
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2c(NC3CCN(CCCC(=O)NCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C56H79F2N11O7S/c1-37-49(77-36-61-37)39-15-13-38(14-16-39)34-60-52(73)44-31-41(70)35-69(44)53(74)50(55(2,3)4)64-48(72)11-8-21-59-47(71)12-9-24-67-26-17-40(18-27-67)62-51-42-32-45(75-5)46(76-30-10-25-66-22-6-7-23-66)33-43(42)63-54(65-51)68-28-19-56(57,58)20-29-68/h13-16,32-33,36,40-41,44,50,70H,6-12,17-31,34-35H2,1-5H3,(H,59,71)(H,60,73)(H,64,72)(H,62,63,65)/t41-,44+,50-/m1/s1
InChIKeyZVVDFVDWMQZGQL-YMCKWGLLSA-N
XLogP6.53
TPSA206.72 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.38
LogP ≤ 56.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-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-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 177188378) is (2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-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-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-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-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc2c(NC3CCN(CCCC(=O)NCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZVVDFVDWMQZGQL-YMCKWGLLSA-N. The full InChI is InChI=1S/C56H79F2N11O7S/c1-37-49(77-36-61-37)39-15-13-38(14-16-39)34-60-52(73)44-31-41(70)35-69(44)53(74)50(55(2,3)4)64-48(72)11-8-21-59-47(71)12-9-24-67-26-17-40(18-27-67)62-51-42-32-45(75-5)46(76-30-10-25-66-22-6-7-23-66)33-43(42)63-54(65-51)68-28-19-56(57,58)20-29-68/h13-16,32-33,36,40-41,44,50,70H,6-12,17-31,34-35H2,1-5H3,(H,59,71)(H,60,73)(H,64,72)(H,62,63,65)/t41-,44+,50-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1088.38 g/mol, XLogP of 6.53, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[4-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177188378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).