(2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)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

C53H68ClN11O7S2 — CID 171525781

IUPAC(2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)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)c(CO)n5)c4Cl)CC3)CC2)C(C)C)on1
InChIInChI=1S/C53H68ClN11O7S2/c1-31(2)45(42-22-32(3)61-72-42)52(70)65-27-37(67)24-40(65)50(68)58-25-36-7-6-35(47-33(4)59-30-73-47)23-41(36)71-38-11-18-64(19-12-38)51(69)34-9-16-62(17-10-34)49-46(54)43(8-15-56-49)74-44-26-57-48(39(28-66)60-44)63-20-13-53(5,29-55)14-21-63/h6-8,15,22-23,26,30-31,34,37-38,40,45,66-67H,9-14,16-21,24-25,27-29,55H2,1-5H3,(H,58,68)/t37-,40+,45?/m1/s1
InChIKeyZYBYNZSUWYXKGO-LXXNZKTHSA-N
MW1070.78 g/mol
LogP6.77
Rot. Bonds16

About (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)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]-6-(hydroxymethyl)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 171525781) has the molecular formula C53H68ClN11O7S2 and a molecular weight of 1070.78 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)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]-6-(hydroxymethyl)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 CID171525781
Molecular FormulaC53H68ClN11O7S2
Molecular Weight1070.78 g/mol
Exact Mass1069.44
IUPAC Name(2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)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)c(CO)n5)c4Cl)CC3)CC2)C(C)C)on1
InChIInChI=1S/C53H68ClN11O7S2/c1-31(2)45(42-22-32(3)61-72-42)52(70)65-27-37(67)24-40(65)50(68)58-25-36-7-6-35(47-33(4)59-30-73-47)23-41(36)71-38-11-18-64(19-12-38)51(69)34-9-16-62(17-10-34)49-46(54)43(8-15-56-49)74-44-26-57-48(39(28-66)60-44)63-20-13-53(5,29-55)14-21-63/h6-8,15,22-23,26,30-31,34,37-38,40,45,66-67H,9-14,16-21,24-25,27-29,55H2,1-5H3,(H,58,68)/t37-,40+,45?/m1/s1
InChIKeyZYBYNZSUWYXKGO-LXXNZKTHSA-N
XLogP6.77
TPSA229.50 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.78
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)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]-6-(hydroxymethyl)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]-6-(hydroxymethyl)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 171525781) is (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)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]-6-(hydroxymethyl)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]-6-(hydroxymethyl)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)c(CO)n5)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]-6-(hydroxymethyl)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 ZYBYNZSUWYXKGO-LXXNZKTHSA-N. The full InChI is InChI=1S/C53H68ClN11O7S2/c1-31(2)45(42-22-32(3)61-72-42)52(70)65-27-37(67)24-40(65)50(68)58-25-36-7-6-35(47-33(4)59-30-73-47)23-41(36)71-38-11-18-64(19-12-38)51(69)34-9-16-62(17-10-34)49-46(54)43(8-15-56-49)74-44-26-57-48(39(28-66)60-44)63-20-13-53(5,29-55)14-21-63/h6-8,15,22-23,26,30-31,34,37-38,40,45,66-67H,9-14,16-21,24-25,27-29,55H2,1-5H3,(H,58,68)/t37-,40+,45?/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(hydroxymethyl)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]-6-(hydroxymethyl)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 1070.78 g/mol, XLogP of 6.77, 16 rotatable bonds, 4 hydrogen bond donors, and 17 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]-6-(hydroxymethyl)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 171525781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).