(2S,4R)-1-[(2S)-2-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C64H95F2N11O7S — CID 171038121

IUPAC(2S,4R)-1-[(2S)-2-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2c(NC3CCN(CCCC(=O)NCCCCCCCCCCCC(=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/C64H95F2N11O7S/c1-45-57(85-44-69-45)47-23-21-46(22-24-47)42-68-60(81)52-39-49(78)43-77(52)61(82)58(63(2,3)4)72-56(80)19-13-11-9-7-6-8-10-12-14-29-67-55(79)20-17-32-75-34-25-48(26-35-75)70-59-50-40-53(83-5)54(84-38-18-33-74-30-15-16-31-74)41-51(50)71-62(73-59)76-36-27-64(65,66)28-37-76/h21-24,40-41,44,48-49,52,58,78H,6-20,25-39,42-43H2,1-5H3,(H,67,79)(H,68,81)(H,72,80)(H,70,71,73)/t49-,52+,58-/m1/s1
InChIKeyCLUWNSLFLMBFKA-RMCUFUCFSA-N
MW1200.60 g/mol
LogP9.65
Rot. Bonds31

About (2S,4R)-1-[(2S)-2-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171038121) has the molecular formula C64H95F2N11O7S and a molecular weight of 1200.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-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-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID171038121
Molecular FormulaC64H95F2N11O7S
Molecular Weight1200.60 g/mol
Exact Mass1199.71
IUPAC Name(2S,4R)-1-[(2S)-2-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2c(NC3CCN(CCCC(=O)NCCCCCCCCCCCC(=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/C64H95F2N11O7S/c1-45-57(85-44-69-45)47-23-21-46(22-24-47)42-68-60(81)52-39-49(78)43-77(52)61(82)58(63(2,3)4)72-56(80)19-13-11-9-7-6-8-10-12-14-29-67-55(79)20-17-32-75-34-25-48(26-35-75)70-59-50-40-53(83-5)54(84-38-18-33-74-30-15-16-31-74)41-51(50)71-62(73-59)76-36-27-64(65,66)28-37-76/h21-24,40-41,44,48-49,52,58,78H,6-20,25-39,42-43H2,1-5H3,(H,67,79)(H,68,81)(H,72,80)(H,70,71,73)/t49-,52+,58-/m1/s1
InChIKeyCLUWNSLFLMBFKA-RMCUFUCFSA-N
XLogP9.65
TPSA206.72 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.60
LogP ≤ 59.65
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-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-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-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-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-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171038121) is (2S,4R)-1-[(2S)-2-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-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-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-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-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc2c(NC3CCN(CCCC(=O)NCCCCCCCCCCCC(=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-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CLUWNSLFLMBFKA-RMCUFUCFSA-N. The full InChI is InChI=1S/C64H95F2N11O7S/c1-45-57(85-44-69-45)47-23-21-46(22-24-47)42-68-60(81)52-39-49(78)43-77(52)61(82)58(63(2,3)4)72-56(80)19-13-11-9-7-6-8-10-12-14-29-67-55(79)20-17-32-75-34-25-48(26-35-75)70-59-50-40-53(83-5)54(84-38-18-33-74-30-15-16-31-74)41-51(50)71-62(73-59)76-36-27-64(65,66)28-37-76/h21-24,40-41,44,48-49,52,58,78H,6-20,25-39,42-43H2,1-5H3,(H,67,79)(H,68,81)(H,72,80)(H,70,71,73)/t49-,52+,58-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1200.60 g/mol, XLogP of 9.65, 31 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-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171038121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).