methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate

C29H45N3O14S — CID 145202629

About methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate

methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate (PubChem CID 145202629) has the molecular formula C29H45N3O14S and a molecular weight of 691.75 g/mol. Its IUPAC name is methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
• PubChem CID: 145202629
• Molecular Formula: C29H45N3O14S
• Molecular Weight: 691.75 g/mol
• Exact Mass: 691.26
• IUPAC Name: methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
• SMILES: COC(=O)[C@H](C)OCCCSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C1=O
• InChI: InChI=1S/C29H45N3O14S/c1-21(29(39)40-2)45-10-3-19-47-22-20-26(36)31(28(22)38)9-6-23(33)30-8-12-42-14-16-44-18-17-43-15-13-41-11-7-27(37)46-32-24(34)4-5-25(32)35/h21-22H,3-20H2,1-2H3,(H,30,33)/t21-,22?/m0/s1
• InChIKey: NYSWHJKXMNJUTD-HMTLIYDFSA-N
• XLogP: -0.61
• TPSA: 202.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.75
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate?

The IUPAC name of methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate (CID 145202629) is methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate is COC(=O)[C@H](C)OCCCSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C1=O.

What is the InChIKey of methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate?

The InChIKey is NYSWHJKXMNJUTD-HMTLIYDFSA-N. The full InChI is InChI=1S/C29H45N3O14S/c1-21(29(39)40-2)45-10-3-19-47-22-20-26(36)31(28(22)38)9-6-23(33)30-8-12-42-14-16-44-18-17-43-15-13-41-11-7-27(37)46-32-24(34)4-5-25(32)35/h21-22H,3-20H2,1-2H3,(H,30,33)/t21-,22?/m0/s1.

What are the key properties of methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate?

methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate has a molecular weight of 691.75 g/mol, XLogP of -0.61, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate is sourced from PubChem (CID 145202629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).