(2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-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

C52H66ClN11O6S2 — CID 171525730

IUPAC(2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-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)(CN)CC6)cn5)c4Cl)CC3)CC2)C(C)C)on1
InChIInChI=1S/C52H66ClN11O6S2/c1-31(2)45(41-22-32(3)60-70-41)51(68)64-28-37(65)24-39(64)49(66)58-25-36-7-6-35(47-33(4)59-30-71-47)23-40(36)69-38-11-18-63(19-12-38)50(67)34-9-16-62(17-10-34)48-46(53)42(8-15-55-48)72-44-27-56-43(26-57-44)61-20-13-52(5,29-54)14-21-61/h6-8,15,22-23,26-27,30-31,34,37-39,45,65H,9-14,16-21,24-25,28-29,54H2,1-5H3,(H,58,66)/t37-,39+,45?/m1/s1
InChIKeyBUFGLZIIVPLNSF-AIRQPBTQSA-N
MW1040.76 g/mol
LogP7.27
Rot. Bonds15

About (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-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-(aminomethyl)-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 171525730) has the molecular formula C52H66ClN11O6S2 and a molecular weight of 1040.76 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-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-(aminomethyl)-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 CID171525730
Molecular FormulaC52H66ClN11O6S2
Molecular Weight1040.76 g/mol
Exact Mass1039.43
IUPAC Name(2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-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)(CN)CC6)cn5)c4Cl)CC3)CC2)C(C)C)on1
InChIInChI=1S/C52H66ClN11O6S2/c1-31(2)45(41-22-32(3)60-70-41)51(68)64-28-37(65)24-39(64)49(66)58-25-36-7-6-35(47-33(4)59-30-71-47)23-40(36)69-38-11-18-63(19-12-38)50(67)34-9-16-62(17-10-34)48-46(53)42(8-15-55-48)72-44-27-56-43(26-57-44)61-20-13-52(5,29-54)14-21-61/h6-8,15,22-23,26-27,30-31,34,37-39,45,65H,9-14,16-21,24-25,28-29,54H2,1-5H3,(H,58,66)/t37-,39+,45?/m1/s1
InChIKeyBUFGLZIIVPLNSF-AIRQPBTQSA-N
XLogP7.27
TPSA209.27 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.76
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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 171525730) is (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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)(CN)CC6)cn5)c4Cl)CC3)CC2)C(C)C)on1.
What is the InChIKey of (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-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 BUFGLZIIVPLNSF-AIRQPBTQSA-N. The full InChI is InChI=1S/C52H66ClN11O6S2/c1-31(2)45(41-22-32(3)60-70-41)51(68)64-28-37(65)24-39(64)49(66)58-25-36-7-6-35(47-33(4)59-30-71-47)23-40(36)69-38-11-18-63(19-12-38)50(67)34-9-16-62(17-10-34)48-46(53)42(8-15-55-48)72-44-27-56-43(26-57-44)61-20-13-52(5,29-54)14-21-61/h6-8,15,22-23,26-27,30-31,34,37-39,45,65H,9-14,16-21,24-25,28-29,54H2,1-5H3,(H,58,66)/t37-,39+,45?/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-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-(aminomethyl)-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 1040.76 g/mol, XLogP of 7.27, 15 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-(aminomethyl)-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 171525730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).