(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-chlorophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C50H66Cl2N12O7S — CID 171525721

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-chlorophenyl]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-chlorophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 171525721) has the molecular formula C50H66Cl2N12O7S and a molecular weight of 1050.13 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-chlorophenyl]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-chlorophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 171525721
• Molecular Formula: C50H66Cl2N12O7S
• Molecular Weight: 1050.13 g/mol
• Exact Mass: 1048.43
• 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-chlorophenyl]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(Cl)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/C50H66Cl2N12O7S/c1-29(2)43(64-25-30(3)58-59-64)49(69)63-26-35(66)22-38(63)47(67)56-23-33-5-6-34(51)21-39(33)71-36-10-17-62(18-11-36)48(68)32-8-15-60(16-9-32)46-42(52)40(7-14-54-46)72-41-24-55-45(37(27-65)57-41)61-19-12-50(13-20-61)28-70-31(4)44(50)53/h5-7,14,21,24-25,29,31-32,35-36,38,43-44,65-66H,8-13,15-20,22-23,26-28,53H2,1-4H3,(H,56,67)/t31-,35+,38-,43-,44+/m0/s1
• InChIKey: CHADEVJTFAHPJO-GGICKSTISA-N
• XLogP: 4.82
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.13
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-chlorophenyl]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-chlorophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 171525721) 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-chlorophenyl]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-chlorophenyl]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-chlorophenyl]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(Cl)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-chlorophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is CHADEVJTFAHPJO-GGICKSTISA-N. The full InChI is InChI=1S/C50H66Cl2N12O7S/c1-29(2)43(64-25-30(3)58-59-64)49(69)63-26-35(66)22-38(63)47(67)56-23-33-5-6-34(51)21-39(33)71-36-10-17-62(18-11-36)48(68)32-8-15-60(16-9-32)46-42(52)40(7-14-54-46)72-41-24-55-45(37(27-65)57-41)61-19-12-50(13-20-61)28-70-31(4)44(50)53/h5-7,14,21,24-25,29,31-32,35-36,38,43-44,65-66H,8-13,15-20,22-23,26-28,53H2,1-4H3,(H,56,67)/t31-,35+,38-,43-,44+/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-chlorophenyl]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-chlorophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1050.13 g/mol, XLogP of 4.82, 14 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-[(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-chlorophenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171525721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).