(2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C51H64ClN11O6S2 — CID 171525776

IUPAC(2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4Cl)CC3)CC2)C(C)C)on1
InChIInChI=1S/C51H64ClN11O6S2/c1-30(2)44(40-22-31(3)59-69-40)50(67)63-28-36(64)24-38(63)48(65)57-25-35-7-6-34(46-32(4)58-29-70-46)23-39(35)68-37-11-18-62(19-12-37)49(66)33-9-16-61(17-10-33)47-45(52)41(8-15-54-47)71-43-27-55-42(26-56-43)60-20-13-51(5,53)14-21-60/h6-8,15,22-23,26-27,29-30,33,36-38,44,64H,9-14,16-21,24-25,28,53H2,1-5H3,(H,57,65)/t36-,38+,44?/m1/s1
InChIKeyRDUAFVDKRFZNES-TYKZULFXSA-N
MW1026.73 g/mol
LogP7.03
Rot. Bonds14

About (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 171525776) has the molecular formula C51H64ClN11O6S2 and a molecular weight of 1026.73 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID171525776
Molecular FormulaC51H64ClN11O6S2
Molecular Weight1026.73 g/mol
Exact Mass1025.42
IUPAC Name(2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4Cl)CC3)CC2)C(C)C)on1
InChIInChI=1S/C51H64ClN11O6S2/c1-30(2)44(40-22-31(3)59-69-40)50(67)63-28-36(64)24-38(63)48(65)57-25-35-7-6-34(46-32(4)58-29-70-46)23-39(35)68-37-11-18-62(19-12-37)49(66)33-9-16-61(17-10-33)47-45(52)41(8-15-54-47)71-43-27-55-42(26-56-43)60-20-13-51(5,53)14-21-60/h6-8,15,22-23,26-27,29-30,33,36-38,44,64H,9-14,16-21,24-25,28,53H2,1-5H3,(H,57,65)/t36-,38+,44?/m1/s1
InChIKeyRDUAFVDKRFZNES-TYKZULFXSA-N
XLogP7.03
TPSA209.27 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.73
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 171525776) is (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4Cl)CC3)CC2)C(C)C)on1.
What is the InChIKey of (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RDUAFVDKRFZNES-TYKZULFXSA-N. The full InChI is InChI=1S/C51H64ClN11O6S2/c1-30(2)44(40-22-31(3)59-69-40)50(67)63-28-36(64)24-38(63)48(65)57-25-35-7-6-34(46-32(4)58-29-70-46)23-39(35)68-37-11-18-62(19-12-37)49(66)33-9-16-61(17-10-33)47-45(52)41(8-15-54-47)71-43-27-55-42(26-56-43)60-20-13-51(5,53)14-21-60/h6-8,15,22-23,26-27,29-30,33,36-38,44,64H,9-14,16-21,24-25,28,53H2,1-5H3,(H,57,65)/t36-,38+,44?/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1026.73 g/mol, XLogP of 7.03, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[1-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171525776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).