(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C51H69ClN10O6S2 — CID 167464917

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

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167464917) has the molecular formula C51H69ClN10O6S2 and a molecular weight of 1017.76 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 167464917
• Molecular Formula: C51H69ClN10O6S2
• Molecular Weight: 1017.76 g/mol
• Exact Mass: 1016.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCN1CCC(CC(=O)Nc2cccc(Sc3cnc(N4CCC(C)(CN)CC4)cn3)c2Cl)CC1)C(C)(C)C
• InChI: InChI=1S/C51H69ClN10O6S2/c1-32-46(69-31-57-32)35-11-12-36(26-56-48(66)39-25-37(64)29-62(39)49(67)47(50(3,4)5)58-33(2)63)40(24-35)68-22-8-17-60-18-13-34(14-19-60)23-43(65)59-38-9-7-10-41(45(38)52)70-44-28-54-42(27-55-44)61-20-15-51(6,30-53)16-21-61/h7,9-12,24,27-28,31,34,37,39,47,64H,8,13-23,25-26,29-30,53H2,1-6H3,(H,56,66)(H,58,63)(H,59,65)/t37-,39+,47-/m1/s1
• InChIKey: IZVBVVHODZAMNL-PHQHQIPESA-N
• XLogP: 6.92
• TPSA: 208.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.76
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167464917) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCN1CCC(CC(=O)Nc2cccc(Sc3cnc(N4CCC(C)(CN)CC4)cn3)c2Cl)CC1)C(C)(C)C.

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

The InChIKey is IZVBVVHODZAMNL-PHQHQIPESA-N. The full InChI is InChI=1S/C51H69ClN10O6S2/c1-32-46(69-31-57-32)35-11-12-36(26-56-48(66)39-25-37(64)29-62(39)49(67)47(50(3,4)5)58-33(2)63)40(24-35)68-22-8-17-60-18-13-34(14-19-60)23-43(65)59-38-9-7-10-41(45(38)52)70-44-28-54-42(27-55-44)61-20-15-51(6,30-53)16-21-61/h7,9-12,24,27-28,31,34,37,39,47,64H,8,13-23,25-26,29-30,53H2,1-6H3,(H,56,66)(H,58,63)(H,59,65)/t37-,39+,47-/m1/s1.

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

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1017.76 g/mol, XLogP of 6.92, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[3-[4-[2-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloroanilino]-2-oxoethyl]piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167464917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).