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

C52H67ClN12O5S2 — CID 177224487

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

(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177224487) has the molecular formula C52H67ClN12O5S2 and a molecular weight of 1039.77 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 177224487
• Molecular Formula: C52H67ClN12O5S2
• Molecular Weight: 1039.77 g/mol
• Exact Mass: 1038.45
• IUPAC Name: (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4Cl)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C52H67ClN12O5S2/c1-32(2)45(41-26-33(3)60-70-41)51(69)65-30-38(66)27-40(65)49(67)59-39(35-6-8-36(9-7-35)47-34(4)58-31-71-47)13-17-61-22-24-64(25-23-61)50(68)37-11-18-63(19-12-37)48-46(53)42(10-16-55-48)72-44-29-56-43(28-57-44)62-20-14-52(5,54)15-21-62/h6-10,16,26,28-29,31-32,37-40,45,66H,11-15,17-25,27,30,54H2,1-5H3,(H,59,67)/t38-,39+,40+,45-/m1/s1
• InChIKey: LWZNHOPKMJDSPG-QIBADBBOSA-N
• XLogP: 6.73
• TPSA: 203.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.77
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 177224487) is (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4Cl)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is LWZNHOPKMJDSPG-QIBADBBOSA-N. The full InChI is InChI=1S/C52H67ClN12O5S2/c1-32(2)45(41-26-33(3)60-70-41)51(69)65-30-38(66)27-40(65)49(67)59-39(35-6-8-36(9-7-35)47-34(4)58-31-71-47)13-17-61-22-24-64(25-23-61)50(68)37-11-18-63(19-12-37)48-46(53)42(10-16-55-48)72-44-29-56-43(28-57-44)62-20-14-52(5,54)15-21-62/h6-10,16,26,28-29,31-32,37-40,45,66H,11-15,17-25,27,30,54H2,1-5H3,(H,59,67)/t38-,39+,40+,45-/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1039.77 g/mol, XLogP of 6.73, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177224487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).