[[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

C44H69N7O10S2 — CID 166826146

About [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

[[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 166826146) has the molecular formula C44H69N7O10S2 and a molecular weight of 920.21 g/mol. Its IUPAC name is [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 166826146
• Molecular Formula: C44H69N7O10S2
• Molecular Weight: 920.21 g/mol
• Exact Mass: 919.45
• IUPAC Name: [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSC)cs1)C(C)C
• InChI: InChI=1S/C44H69N7O10S2/c1-9-13-37(54)61-26-51(43(58)38(28(5)10-2)47-41(57)34-14-11-12-19-50(34)7)35(27(3)4)24-36(53)42-46-33(25-63-42)40(56)45-31(23-30-15-17-32(52)18-16-30)22-29(6)39(55)48-49-44(59)60-20-21-62-8/h15-18,25,27-29,31,34-36,38,52-53H,9-14,19-24,26H2,1-8H3,(H,45,56)(H,47,57)(H,48,55)(H,49,59)/t28?,29-,31+,34+,35+,36+,38-/m0/s1
• InChIKey: OKJOJWXAKJIYQP-ADEWYFHISA-N
• XLogP: 4.93
• TPSA: 228.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.21
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The IUPAC name of [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 166826146) is [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

What is the SMILES notation for [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The canonical SMILES for [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSC)cs1)C(C)C.

What is the InChIKey of [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The InChIKey is OKJOJWXAKJIYQP-ADEWYFHISA-N. The full InChI is InChI=1S/C44H69N7O10S2/c1-9-13-37(54)61-26-51(43(58)38(28(5)10-2)47-41(57)34-14-11-12-19-50(34)7)35(27(3)4)24-36(53)42-46-33(25-63-42)40(56)45-31(23-30-15-17-32(52)18-16-30)22-29(6)39(55)48-49-44(59)60-20-21-62-8/h15-18,25,27-29,31,34-36,38,52-53H,9-14,19-24,26H2,1-8H3,(H,45,56)(H,47,57)(H,48,55)(H,49,59)/t28?,29-,31+,34+,35+,36+,38-/m0/s1.

What are the key properties of [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

[[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 920.21 g/mol, XLogP of 4.93, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-[2-(2-methylsulfanylethoxycarbonyl)hydrazinyl]-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 166826146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).