[2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate

C54H85N9O16 — CID 177217475

About [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate

[2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 177217475) has the molecular formula C54H85N9O16 and a molecular weight of 1116.32 g/mol. Its IUPAC name is [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 177217475
• Molecular Formula: C54H85N9O16
• Molecular Weight: 1116.32 g/mol
• Exact Mass: 1115.61
• IUPAC Name: [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1CN(C)C(=O)CCOCCOCCOCCOCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)C
• InChI: InChI=1S/C54H85N9O16/c1-37(2)51(57-43(64)15-13-12-14-22-63-46(67)18-19-47(63)68)53(73)55-39(5)52(72)56-42-17-16-40(36-79-54(74)38(3)4)41(31-42)32-59(8)44(65)20-23-75-25-27-77-29-30-78-28-26-76-24-21-45(66)60(9)34-49(70)62(11)35-50(71)61(10)33-48(69)58(6)7/h16-19,31,37-39,51H,12-15,20-30,32-36H2,1-11H3,(H,55,73)(H,56,72)(H,57,64)/t39-,51-/m0/s1
• InChIKey: OKJZHUQJXGWPQN-UPSRFFBJSA-N
• XLogP: 0.72
• TPSA: 289.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.32
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 177217475) is [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1CN(C)C(=O)CCOCCOCCOCCOCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)C.

What is the InChIKey of [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is OKJZHUQJXGWPQN-UPSRFFBJSA-N. The full InChI is InChI=1S/C54H85N9O16/c1-37(2)51(57-43(64)15-13-12-14-22-63-46(67)18-19-47(63)68)53(73)55-39(5)52(72)56-42-17-16-40(36-79-54(74)38(3)4)41(31-42)32-59(8)44(65)20-23-75-25-27-77-29-30-78-28-26-76-24-21-45(66)60(9)34-49(70)62(11)35-50(71)61(10)33-48(69)58(6)7/h16-19,31,37-39,51H,12-15,20-30,32-36H2,1-11H3,(H,55,73)(H,56,72)(H,57,64)/t39-,51-/m0/s1.

What are the key properties of [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate?

[2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 1116.32 g/mol, XLogP of 0.72, 38 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 177217475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).