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

C55H77F2N11O7S — CID 177188337

IUPAC(2S,4R)-1-[(2S)-2-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2c(NC3CCN(CCCC(=O)NCCC(=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/C55H77F2N11O7S/c1-36-48(76-35-60-36)38-13-11-37(12-14-38)33-59-51(72)43-30-40(69)34-68(43)52(73)49(54(2,3)4)63-47(71)15-20-58-46(70)10-8-23-66-25-16-39(17-26-66)61-50-41-31-44(74-5)45(75-29-9-24-65-21-6-7-22-65)32-42(41)62-53(64-50)67-27-18-55(56,57)19-28-67/h11-14,31-32,35,39-40,43,49,69H,6-10,15-30,33-34H2,1-5H3,(H,58,70)(H,59,72)(H,63,71)(H,61,62,64)/t40-,43+,49-/m1/s1
InChIKeySEVHXOCLUREWJW-PCGSYBQZSA-N
MW1074.35 g/mol
LogP6.14
Rot. Bonds22

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

(2S,4R)-1-[(2S)-2-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 177188337) has the molecular formula C55H77F2N11O7S and a molecular weight of 1074.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-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-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID177188337
Molecular FormulaC55H77F2N11O7S
Molecular Weight1074.35 g/mol
Exact Mass1073.57
IUPAC Name(2S,4R)-1-[(2S)-2-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2c(NC3CCN(CCCC(=O)NCCC(=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/C55H77F2N11O7S/c1-36-48(76-35-60-36)38-13-11-37(12-14-38)33-59-51(72)43-30-40(69)34-68(43)52(73)49(54(2,3)4)63-47(71)15-20-58-46(70)10-8-23-66-25-16-39(17-26-66)61-50-41-31-44(74-5)45(75-29-9-24-65-21-6-7-22-65)32-42(41)62-53(64-50)67-27-18-55(56,57)19-28-67/h11-14,31-32,35,39-40,43,49,69H,6-10,15-30,33-34H2,1-5H3,(H,58,70)(H,59,72)(H,63,71)(H,61,62,64)/t40-,43+,49-/m1/s1
InChIKeySEVHXOCLUREWJW-PCGSYBQZSA-N
XLogP6.14
TPSA206.72 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.35
LogP ≤ 56.14
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-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-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-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-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-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 177188337) is (2S,4R)-1-[(2S)-2-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-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-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-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-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc2c(NC3CCN(CCCC(=O)NCCC(=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-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SEVHXOCLUREWJW-PCGSYBQZSA-N. The full InChI is InChI=1S/C55H77F2N11O7S/c1-36-48(76-35-60-36)38-13-11-37(12-14-38)33-59-51(72)43-30-40(69)34-68(43)52(73)49(54(2,3)4)63-47(71)15-20-58-46(70)10-8-23-66-25-16-39(17-26-66)61-50-41-31-44(74-5)45(75-29-9-24-65-21-6-7-22-65)32-42(41)62-53(64-50)67-27-18-55(56,57)19-28-67/h11-14,31-32,35,39-40,43,49,69H,6-10,15-30,33-34H2,1-5H3,(H,58,70)(H,59,72)(H,63,71)(H,61,62,64)/t40-,43+,49-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1074.35 g/mol, XLogP of 6.14, 22 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-[3-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177188337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).