(2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid

C53H67ClFN11O9S2 — CID 167464957

About (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid

(2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid (PubChem CID 167464957) has the molecular formula C53H67ClFN11O9S2 and a molecular weight of 1120.77 g/mol. Its IUPAC name is (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid
• PubChem CID: 167464957
• Molecular Formula: C53H67ClFN11O9S2
• Molecular Weight: 1120.77 g/mol
• Exact Mass: 1119.42
• IUPAC Name: (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid
• 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)CC(=O)Nc3cccc(Sc4cnc(N5CCC(C)(CN)CC5)cn4)c3Cl)C[C@@H]2C(=O)O)c1
• InChI: InChI=1S/C53H67ClFN11O9S2/c1-31-45(76-30-60-31)32-9-10-33(24-59-47(70)36-22-34(67)27-66(36)48(71)46(51(2,3)4)62-50(74)53(55)11-12-53)38(21-32)75-20-19-63-17-18-65(28-37(63)49(72)73)43(69)23-41(68)61-35-7-6-8-39(44(35)54)77-42-26-57-40(25-58-42)64-15-13-52(5,29-56)14-16-64/h6-10,21,25-26,30,34,36-37,46,67H,11-20,22-24,27-29,56H2,1-5H3,(H,59,70)(H,61,68)(H,62,74)(H,72,73)/t34-,36+,37-,46-/m1/s1
• InChIKey: PZRRYXBOVZHVGO-BOQGLYHYSA-N
• XLogP: 4.89
• TPSA: 265.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.77
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid?

The IUPAC name of (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid (CID 167464957) is (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid?

The canonical SMILES for (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid 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)CC(=O)Nc3cccc(Sc4cnc(N5CCC(C)(CN)CC5)cn4)c3Cl)C[C@@H]2C(=O)O)c1.

What is the InChIKey of (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid?

The InChIKey is PZRRYXBOVZHVGO-BOQGLYHYSA-N. The full InChI is InChI=1S/C53H67ClFN11O9S2/c1-31-45(76-30-60-31)32-9-10-33(24-59-47(70)36-22-34(67)27-66(36)48(71)46(51(2,3)4)62-50(74)53(55)11-12-53)38(21-32)75-20-19-63-17-18-65(28-37(63)49(72)73)43(69)23-41(68)61-35-7-6-8-39(44(35)54)77-42-26-57-40(25-58-42)64-15-13-52(5,29-56)14-16-64/h6-10,21,25-26,30,34,36-37,46,67H,11-20,22-24,27-29,56H2,1-5H3,(H,59,70)(H,61,68)(H,62,74)(H,72,73)/t34-,36+,37-,46-/m1/s1.

What are the key properties of (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid?

(2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid has a molecular weight of 1120.77 g/mol, XLogP of 4.89, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[3-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-3-oxopropanoyl]-1-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 167464957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).