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

C54H71ClFN11O7S2 — CID 167464988

About (2S,4R)-N-[[2-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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 167464988) has the molecular formula C54H71ClFN11O7S2 and a molecular weight of 1104.82 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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: 167464988
• Molecular Formula: C54H71ClFN11O7S2
• Molecular Weight: 1104.82 g/mol
• Exact Mass: 1103.47
• IUPAC Name: (2S,4R)-N-[[2-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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(OCCN2CCN(C(=O)C(C)(C)C(=O)Nc3cccc(Sc4cnc(N5CCC(C)(CN)CC5)cn4)c3Cl)CC2)c1
• InChI: InChI=1S/C54H71ClFN11O7S2/c1-33-44(75-32-61-33)34-11-12-35(27-60-46(69)38-26-36(68)30-67(38)47(70)45(51(2,3)4)63-49(72)54(56)13-14-54)39(25-34)74-24-23-64-19-21-66(22-20-64)50(73)52(5,6)48(71)62-37-9-8-10-40(43(37)55)76-42-29-58-41(28-59-42)65-17-15-53(7,31-57)16-18-65/h8-12,25,28-29,32,36,38,45,68H,13-24,26-27,30-31,57H2,1-7H3,(H,60,69)(H,62,71)(H,63,72)/t36-,38+,45-/m1/s1
• InChIKey: AOVQWJGGAPTICU-SQKNJAOPSA-N
• XLogP: 6.08
• TPSA: 228.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.82
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167464988) is (2S,4R)-N-[[2-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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(OCCN2CCN(C(=O)C(C)(C)C(=O)Nc3cccc(Sc4cnc(N5CCC(C)(CN)CC5)cn4)c3Cl)CC2)c1.

What is the InChIKey of (2S,4R)-N-[[2-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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 AOVQWJGGAPTICU-SQKNJAOPSA-N. The full InChI is InChI=1S/C54H71ClFN11O7S2/c1-33-44(75-32-61-33)34-11-12-35(27-60-46(69)38-26-36(68)30-67(38)47(70)45(51(2,3)4)63-49(72)54(56)13-14-54)39(25-34)74-24-23-64-19-21-66(22-20-64)50(73)52(5,6)48(71)62-37-9-8-10-40(43(37)55)76-42-29-58-41(28-59-42)65-17-15-53(7,31-57)16-18-65/h8-12,25,28-29,32,36,38,45,68H,13-24,26-27,30-31,57H2,1-7H3,(H,60,69)(H,62,71)(H,63,72)/t36-,38+,45-/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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 1104.82 g/mol, XLogP of 6.08, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[2-[4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2,2-dimethyl-3-oxopropanoyl]piperazin-1-yl]ethoxy]-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 167464988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).