(2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C62H79N11O7S — CID 162666967

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4OC)nc32)c1
InChIInChI=1S/C62H79N11O7S/c1-8-53(75)66-45-19-18-20-47(34-45)73-55(77)33-41(2)49-38-64-61(69-58(49)73)67-50-27-26-46(35-52(50)80-7)71-31-29-70(30-32-71)28-17-15-13-11-9-10-12-14-16-21-54(76)68-57(62(4,5)6)60(79)72-39-48(74)36-51(72)59(78)63-37-43-22-24-44(25-23-43)56-42(3)65-40-81-56/h8,18-20,22-27,33-35,38,40,48,51,57,74H,1,9-17,21,28-32,36-37,39H2,2-7H3,(H,63,78)(H,66,75)(H,68,76)(H,64,67,69)/t48-,51+,57-/m1/s1
InChIKeyHQGHIKHHXKBFOJ-OIQPADLRSA-N
MW1122.45 g/mol
LogP9.23
Rot. Bonds25

About (2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162666967) has the molecular formula C62H79N11O7S and a molecular weight of 1122.45 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162666967
Molecular FormulaC62H79N11O7S
Molecular Weight1122.45 g/mol
Exact Mass1121.59
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4OC)nc32)c1
InChIInChI=1S/C62H79N11O7S/c1-8-53(75)66-45-19-18-20-47(34-45)73-55(77)33-41(2)49-38-64-61(69-58(49)73)67-50-27-26-46(35-52(50)80-7)71-31-29-70(30-32-71)28-17-15-13-11-9-10-12-14-16-21-54(76)68-57(62(4,5)6)60(79)72-39-48(74)36-51(72)59(78)63-37-43-22-24-44(25-23-43)56-42(3)65-40-81-56/h8,18-20,22-27,33-35,38,40,48,51,57,74H,1,9-17,21,28-32,36-37,39H2,2-7H3,(H,63,78)(H,66,75)(H,68,76)(H,64,67,69)/t48-,51+,57-/m1/s1
InChIKeyHQGHIKHHXKBFOJ-OIQPADLRSA-N
XLogP9.23
TPSA216.25 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.45
LogP ≤ 59.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-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)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162666967) is (2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4OC)nc32)c1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HQGHIKHHXKBFOJ-OIQPADLRSA-N. The full InChI is InChI=1S/C62H79N11O7S/c1-8-53(75)66-45-19-18-20-47(34-45)73-55(77)33-41(2)49-38-64-61(69-58(49)73)67-50-27-26-46(35-52(50)80-7)71-31-29-70(30-32-71)28-17-15-13-11-9-10-12-14-16-21-54(76)68-57(62(4,5)6)60(79)72-39-48(74)36-51(72)59(78)63-37-43-22-24-44(25-23-43)56-42(3)65-40-81-56/h8,18-20,22-27,33-35,38,40,48,51,57,74H,1,9-17,21,28-32,36-37,39H2,2-7H3,(H,63,78)(H,66,75)(H,68,76)(H,64,67,69)/t48-,51+,57-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1122.45 g/mol, XLogP of 9.23, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162666967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).