(2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C52H66ClFN10O7S2 — CID 167464919

About (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167464919) has the molecular formula C52H66ClFN10O7S2 and a molecular weight of 1061.75 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 167464919
• Molecular Formula: C52H66ClFN10O7S2
• Molecular Weight: 1061.75 g/mol
• Exact Mass: 1060.42
• IUPAC Name: (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC2CCN(C(=O)CC(=O)Nc3cccc(Sc4cnc(N5CCC(C)(CN)CC5)cn4)c3Cl)CC2)c1
• InChI: InChI=1S/C52H66ClFN10O7S2/c1-31-45(72-30-59-31)33-9-10-34(24-58-47(68)37-22-35(65)27-64(37)48(69)46(50(2,3)4)61-49(70)52(54)13-14-52)38(21-33)71-28-32-11-17-63(18-12-32)43(67)23-41(66)60-36-7-6-8-39(44(36)53)73-42-26-56-40(25-57-42)62-19-15-51(5,29-55)16-20-62/h6-10,21,25-26,30,32,35,37,46,65H,11-20,22-24,27-29,55H2,1-5H3,(H,58,68)(H,60,66)(H,61,70)/t35-,37+,46-/m1/s1
• InChIKey: HBMANTQIDBTLHX-NNEHXKTGSA-N
• XLogP: 6.54
• TPSA: 225.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.75
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167464919) is (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC2CCN(C(=O)CC(=O)Nc3cccc(Sc4cnc(N5CCC(C)(CN)CC5)cn4)c3Cl)CC2)c1.

What is the InChIKey of (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is HBMANTQIDBTLHX-NNEHXKTGSA-N. The full InChI is InChI=1S/C52H66ClFN10O7S2/c1-31-45(72-30-59-31)33-9-10-34(24-58-47(68)37-22-35(65)27-64(37)48(69)46(50(2,3)4)61-49(70)52(54)13-14-52)38(21-33)71-28-32-11-17-63(18-12-32)43(67)23-41(66)60-36-7-6-8-39(44(36)53)73-42-26-56-40(25-57-42)62-19-15-51(5,29-55)16-20-62/h6-10,21,25-26,30,32,35,37,46,65H,11-20,22-24,27-29,55H2,1-5H3,(H,58,68)(H,60,66)(H,61,70)/t35-,37+,46-/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1061.75 g/mol, XLogP of 6.54, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[[1-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]piperidin-4-yl]methoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167464919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).