[3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate

C40H61N7O9S2 — CID 123703548

About [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate

[3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate (PubChem CID 123703548) has the molecular formula C40H61N7O9S2 and a molecular weight of 848.10 g/mol. Its IUPAC name is [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 123703548
• Molecular Formula: C40H61N7O9S2
• Molecular Weight: 848.10 g/mol
• Exact Mass: 847.40
• IUPAC Name: [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(CCCc1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)C(=O)NNC(=O)OCCS)cs1)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC
• InChI: InChI=1S/C40H61N7O9S2/c1-6-11-34(49)56-25-47(39(53)35(26(3)7-2)43-38(52)32-12-8-9-18-46(32)5)19-10-13-33-42-31(24-58-33)37(51)41-29(23-28-14-16-30(48)17-15-28)22-27(4)36(50)44-45-40(54)55-20-21-57/h14-17,24,26-27,29,32,35,48,57H,6-13,18-23,25H2,1-5H3,(H,41,51)(H,43,52)(H,44,50)(H,45,54)
• InChIKey: KXJZBXUXVKPTLY-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 208.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.10
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate?

The IUPAC name of [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate (CID 123703548) is [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate.

What is the SMILES notation for [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate?

The canonical SMILES for [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(CCCc1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)C(=O)NNC(=O)OCCS)cs1)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC.

What is the InChIKey of [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate?

The InChIKey is KXJZBXUXVKPTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N7O9S2/c1-6-11-34(49)56-25-47(39(53)35(26(3)7-2)43-38(52)32-12-8-9-18-46(32)5)19-10-13-33-42-31(24-58-33)37(51)41-29(23-28-14-16-30(48)17-15-28)22-27(4)36(50)44-45-40(54)55-20-21-57/h14-17,24,26-27,29,32,35,48,57H,6-13,18-23,25H2,1-5H3,(H,41,51)(H,43,52)(H,44,50)(H,45,54).

What are the key properties of [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate?

[3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate has a molecular weight of 848.10 g/mol, XLogP of 3.98, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(2-sulfanylethoxycarbonyl)hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 123703548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).