(2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C56H74FN11O9S — CID 171353624

IUPAC(2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC/C(O)=C1\C(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C(NC(=O)C5(F)CC5)C(C)(C)C)CC4)cn3)ncc2C1C
InChIInChI=1S/C56H74FN11O9S/c1-34-42-31-60-54(64-49(42)68(39-9-7-8-10-39)51(72)46(34)36(3)69)62-45-14-13-40(30-58-45)66-19-17-65(18-20-66)21-22-75-23-24-76-25-26-77-44-27-37(47-35(2)61-33-78-47)11-12-38(44)29-59-50(71)43-28-41(70)32-67(43)52(73)48(55(4,5)6)63-53(74)56(57)15-16-56/h11-14,27,30-31,33-34,39,41,43,48,69-70H,7-10,15-26,28-29,32H2,1-6H3,(H,59,71)(H,63,74)(H,58,60,62,64)/b46-36+/t34?,41-,43+,48?/m1/s1
InChIKeyHYKKULLMXVNEKF-OLDXXMGDSA-N
MW1096.34 g/mol
LogP6.12
Rot. Bonds21

About (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 171353624) has the molecular formula C56H74FN11O9S and a molecular weight of 1096.34 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID171353624
Molecular FormulaC56H74FN11O9S
Molecular Weight1096.34 g/mol
Exact Mass1095.54
IUPAC Name(2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC/C(O)=C1\C(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C(NC(=O)C5(F)CC5)C(C)(C)C)CC4)cn3)ncc2C1C
InChIInChI=1S/C56H74FN11O9S/c1-34-42-31-60-54(64-49(42)68(39-9-7-8-10-39)51(72)46(34)36(3)69)62-45-14-13-40(30-58-45)66-19-17-65(18-20-66)21-22-75-23-24-76-25-26-77-44-27-37(47-35(2)61-33-78-47)11-12-38(44)29-59-50(71)43-28-41(70)32-67(43)52(73)48(55(4,5)6)63-53(74)56(57)15-16-56/h11-14,27,30-31,33-34,39,41,43,48,69-70H,7-10,15-26,28-29,32H2,1-6H3,(H,59,71)(H,63,74)(H,58,60,62,64)/b46-36+/t34?,41-,43+,48?/m1/s1
InChIKeyHYKKULLMXVNEKF-OLDXXMGDSA-N
XLogP6.12
TPSA237.04 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.34
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 171353624) is (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is C/C(O)=C1\C(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C(NC(=O)C5(F)CC5)C(C)(C)C)CC4)cn3)ncc2C1C.
What is the InChIKey of (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is HYKKULLMXVNEKF-OLDXXMGDSA-N. The full InChI is InChI=1S/C56H74FN11O9S/c1-34-42-31-60-54(64-49(42)68(39-9-7-8-10-39)51(72)46(34)36(3)69)62-45-14-13-40(30-58-45)66-19-17-65(18-20-66)21-22-75-23-24-76-25-26-77-44-27-37(47-35(2)61-33-78-47)11-12-38(44)29-59-50(71)43-28-41(70)32-67(43)52(73)48(55(4,5)6)63-53(74)56(57)15-16-56/h11-14,27,30-31,33-34,39,41,43,48,69-70H,7-10,15-26,28-29,32H2,1-6H3,(H,59,71)(H,63,74)(H,58,60,62,64)/b46-36+/t34?,41-,43+,48?/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1096.34 g/mol, XLogP of 6.12, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 171353624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).