(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

C59H84N6O11S — CID 159655991

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 159655991) has the molecular formula C59H84N6O11S and a molecular weight of 1085.42 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 159655991
• Molecular Formula: C59H84N6O11S
• Molecular Weight: 1085.42 g/mol
• Exact Mass: 1084.59
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCOCCOCCN(Cc3ccccc3)Cc3ccccc3)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C59H84N6O11S/c1-12-40(4)47(34-53(68)59(7,8)63(9)10)57(71)64(11)50(39(2)3)35-52(76-42(6)66)56-62-49(38-77-56)55(70)60-46(31-41(5)58(72)73)32-45-23-24-51(67)48(33-45)61-54(69)25-27-74-29-30-75-28-26-65(36-43-19-15-13-16-20-43)37-44-21-17-14-18-22-44/h13-24,33,38-41,46-47,50,52,67H,12,25-32,34-37H2,1-11H3,(H,60,70)(H,61,69)(H,72,73)/t40-,41?,46+,47-,50+,52+/m0/s1
• InChIKey: MSEJCQCQJZCXSV-YWMRAZJZSA-N
• XLogP: 8.80
• TPSA: 217.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.42
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 159655991) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCOCCOCCN(Cc3ccccc3)Cc3ccccc3)c2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is MSEJCQCQJZCXSV-YWMRAZJZSA-N. The full InChI is InChI=1S/C59H84N6O11S/c1-12-40(4)47(34-53(68)59(7,8)63(9)10)57(71)64(11)50(39(2)3)35-52(76-42(6)66)56-62-49(38-77-56)55(70)60-46(31-41(5)58(72)73)32-45-23-24-51(67)48(33-45)61-54(69)25-27-74-29-30-75-28-26-65(36-43-19-15-13-16-20-43)37-44-21-17-14-18-22-44/h13-24,33,38-41,46-47,50,52,67H,12,25-32,34-37H2,1-11H3,(H,60,70)(H,61,69)(H,72,73)/t40-,41?,46+,47-,50+,52+/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1085.42 g/mol, XLogP of 8.80, 34 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-(dibenzylamino)ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 159655991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).