(2S,4R)-1-[(2S)-2-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C62H91F2N11O7S — CID 177188362

IUPAC(2S,4R)-1-[(2S)-2-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2c(NC3CCN(CCCC(=O)NCCCCCCCCCC(=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/C62H91F2N11O7S/c1-43-55(83-42-67-43)45-21-19-44(20-22-45)40-66-58(79)50-37-47(76)41-75(50)59(80)56(61(2,3)4)70-54(78)17-11-9-7-6-8-10-12-27-65-53(77)18-15-30-73-32-23-46(24-33-73)68-57-48-38-51(81-5)52(82-36-16-31-72-28-13-14-29-72)39-49(48)69-60(71-57)74-34-25-62(63,64)26-35-74/h19-22,38-39,42,46-47,50,56,76H,6-18,23-37,40-41H2,1-5H3,(H,65,77)(H,66,79)(H,70,78)(H,68,69,71)/t47-,50+,56-/m1/s1
InChIKeyBBKLAFHKYOELGF-OFGWPUKISA-N
MW1172.54 g/mol
LogP8.87
Rot. Bonds29

About (2S,4R)-1-[(2S)-2-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 177188362) has the molecular formula C62H91F2N11O7S and a molecular weight of 1172.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-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-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID177188362
Molecular FormulaC62H91F2N11O7S
Molecular Weight1172.54 g/mol
Exact Mass1171.68
IUPAC Name(2S,4R)-1-[(2S)-2-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2c(NC3CCN(CCCC(=O)NCCCCCCCCCC(=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/C62H91F2N11O7S/c1-43-55(83-42-67-43)45-21-19-44(20-22-45)40-66-58(79)50-37-47(76)41-75(50)59(80)56(61(2,3)4)70-54(78)17-11-9-7-6-8-10-12-27-65-53(77)18-15-30-73-32-23-46(24-33-73)68-57-48-38-51(81-5)52(82-36-16-31-72-28-13-14-29-72)39-49(48)69-60(71-57)74-34-25-62(63,64)26-35-74/h19-22,38-39,42,46-47,50,56,76H,6-18,23-37,40-41H2,1-5H3,(H,65,77)(H,66,79)(H,70,78)(H,68,69,71)/t47-,50+,56-/m1/s1
InChIKeyBBKLAFHKYOELGF-OFGWPUKISA-N
XLogP8.87
TPSA206.72 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.54
LogP ≤ 58.87
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-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-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-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-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-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 177188362) is (2S,4R)-1-[(2S)-2-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-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-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-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-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc2c(NC3CCN(CCCC(=O)NCCCCCCCCCC(=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-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BBKLAFHKYOELGF-OFGWPUKISA-N. The full InChI is InChI=1S/C62H91F2N11O7S/c1-43-55(83-42-67-43)45-21-19-44(20-22-45)40-66-58(79)50-37-47(76)41-75(50)59(80)56(61(2,3)4)70-54(78)17-11-9-7-6-8-10-12-27-65-53(77)18-15-30-73-32-23-46(24-33-73)68-57-48-38-51(81-5)52(82-36-16-31-72-28-13-14-29-72)39-49(48)69-60(71-57)74-34-25-62(63,64)26-35-74/h19-22,38-39,42,46-47,50,56,76H,6-18,23-37,40-41H2,1-5H3,(H,65,77)(H,66,79)(H,70,78)(H,68,69,71)/t47-,50+,56-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1172.54 g/mol, XLogP of 8.87, 29 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-[10-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177188362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).