[4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide

C60H87N7O17S — CID 158514461

About [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide

[4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide (PubChem CID 158514461) has the molecular formula C60H87N7O17S and a molecular weight of 1210.45 g/mol. Its IUPAC name is [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide.

Molecular Properties

• Compound Name: [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide
• PubChem CID: 158514461
• Molecular Formula: C60H87N7O17S
• Molecular Weight: 1210.45 g/mol
• Exact Mass: 1209.59
• IUPAC Name: [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide
• SMILES: CCC[C@H](Cc1ccc(OC(=O)CCOCCOCCN2C(=O)C=CC2=O)c(NC(=O)CCOCCOCCN2C(=O)C=CC2=O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CCC(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n1.O=C=O
• InChI: InChI=1S/C59H87N7O15S.CO2/c1-12-14-43(60-56(74)46-38-82-57(62-46)49(80-41(6)67)37-47(39(3)4)64(11)58(75)44(40(5)13-2)21-24-59(7,8)63(9)10)35-42-15-16-48(81-55(73)23-28-77-32-34-79-30-26-66-53(71)19-20-54(66)72)45(36-42)61-50(68)22-27-76-31-33-78-29-25-65-51(69)17-18-52(65)70;2-1-3/h15-20,36,38-40,43-44,47,49H,12-14,21-35,37H2,1-11H3,(H,60,74)(H,61,68);/t40-,43+,44-,47+,49+;/m0./s1
• InChIKey: HLLOMWAVGXSSQN-PFOKBPMNSA-N
• XLogP: 5.50
• TPSA: 293.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 39
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.45
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide?

The IUPAC name of [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide (CID 158514461) is [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide.

What is the SMILES notation for [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide?

The canonical SMILES for [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide is CCC[C@H](Cc1ccc(OC(=O)CCOCCOCCN2C(=O)C=CC2=O)c(NC(=O)CCOCCOCCN2C(=O)C=CC2=O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CCC(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n1.O=C=O.

What is the InChIKey of [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide?

The InChIKey is HLLOMWAVGXSSQN-PFOKBPMNSA-N. The full InChI is InChI=1S/C59H87N7O15S.CO2/c1-12-14-43(60-56(74)46-38-82-57(62-46)49(80-41(6)67)37-47(39(3)4)64(11)58(75)44(40(5)13-2)21-24-59(7,8)63(9)10)35-42-15-16-48(81-55(73)23-28-77-32-34-79-30-26-66-53(71)19-20-54(66)72)45(36-42)61-50(68)22-27-76-31-33-78-29-25-65-51(69)17-18-52(65)70;2-1-3/h15-20,36,38-40,43-44,47,49H,12-14,21-35,37H2,1-11H3,(H,60,74)(H,61,68);/t40-,43+,44-,47+,49+;/m0./s1.

What are the key properties of [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide?

[4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide has a molecular weight of 1210.45 g/mol, XLogP of 5.50, 39 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide is sourced from PubChem (CID 158514461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).