[4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate

C42H68N6O13 — CID 145158613

About [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate

[4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 145158613) has the molecular formula C42H68N6O13 and a molecular weight of 865.03 g/mol. Its IUPAC name is [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 145158613
• Molecular Formula: C42H68N6O13
• Molecular Weight: 865.03 g/mol
• Exact Mass: 864.48
• IUPAC Name: [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
• SMILES: CCCCC(NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(C)C)C(=O)Nc1ccc(COC(=O)N(C)CCNC)cc1
• InChI: InChI=1S/C42H68N6O13/c1-6-7-8-35(40(52)44-34-11-9-33(10-12-34)31-61-42(54)47(5)17-16-43-4)45-41(53)39(32(2)3)46-36(49)15-19-55-21-23-57-25-27-59-29-30-60-28-26-58-24-22-56-20-18-48-37(50)13-14-38(48)51/h9-14,32,35,39,43H,6-8,15-31H2,1-5H3,(H,44,52)(H,45,53)(H,46,49)/t35?,39-/m0/s1
• InChIKey: DTACFGGQDGFPRM-YJLUVVSMSA-N
• XLogP: 1.64
• TPSA: 221.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.03
LogP ≤ 5	1.64
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 145158613) is [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate is CCCCC(NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(C)C)C(=O)Nc1ccc(COC(=O)N(C)CCNC)cc1.

What is the InChIKey of [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

The InChIKey is DTACFGGQDGFPRM-YJLUVVSMSA-N. The full InChI is InChI=1S/C42H68N6O13/c1-6-7-8-35(40(52)44-34-11-9-33(10-12-34)31-61-42(54)47(5)17-16-43-4)45-41(53)39(32(2)3)46-36(49)15-19-55-21-23-57-25-27-59-29-30-60-28-26-58-24-22-56-20-18-48-37(50)13-14-38(48)51/h9-14,32,35,39,43H,6-8,15-31H2,1-5H3,(H,44,52)(H,45,53)(H,46,49)/t35?,39-/m0/s1.

What are the key properties of [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

[4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 865.03 g/mol, XLogP of 1.64, 35 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 145158613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).