(2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C51H66ClN13O7S — CID 171525791

About (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 171525791) has the molecular formula C51H66ClN13O7S and a molecular weight of 1040.69 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 171525791
• Molecular Formula: C51H66ClN13O7S
• Molecular Weight: 1040.69 g/mol
• Exact Mass: 1039.46
• IUPAC Name: (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(C#N)cc2OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)c(CO)n5)c4Cl)CC3)CC2)C(C)C)nn1
• InChI: InChI=1S/C51H66ClN13O7S/c1-30(2)44(65-26-31(3)59-60-65)50(70)64-27-36(67)22-39(64)48(68)57-24-35-6-5-33(23-53)21-40(35)72-37-10-17-63(18-11-37)49(69)34-8-15-61(16-9-34)47-43(52)41(7-14-55-47)73-42-25-56-46(38(28-66)58-42)62-19-12-51(13-20-62)29-71-32(4)45(51)54/h5-7,14,21,25-26,30,32,34,36-37,39,44-45,66-67H,8-13,15-20,22,24,27-29,54H2,1-4H3,(H,57,68)/t32-,36+,39-,44-,45+/m0/s1
• InChIKey: OMMAPDXPUXGXLO-UUDZFBFDSA-N
• XLogP: 4.03
• TPSA: 254.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.69
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 171525791) is (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(C#N)cc2OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)c(CO)n5)c4Cl)CC3)CC2)C(C)C)nn1.

What is the InChIKey of (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is OMMAPDXPUXGXLO-UUDZFBFDSA-N. The full InChI is InChI=1S/C51H66ClN13O7S/c1-30(2)44(65-26-31(3)59-60-65)50(70)64-27-36(67)22-39(64)48(68)57-24-35-6-5-33(23-53)21-40(35)72-37-10-17-63(18-11-37)49(69)34-8-15-61(16-9-34)47-43(52)41(7-14-55-47)73-42-25-56-46(38(28-66)58-42)62-19-12-51(13-20-62)29-71-32(4)45(51)54/h5-7,14,21,25-26,30,32,34,36-37,39,44-45,66-67H,8-13,15-20,22,24,27-29,54H2,1-4H3,(H,57,68)/t32-,36+,39-,44-,45+/m0/s1.

What are the key properties of (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1040.69 g/mol, XLogP of 4.03, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-cyanophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171525791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).