methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate

C21H33N5O10 — CID 58480607

About methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate

methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate (PubChem CID 58480607) has the molecular formula C21H33N5O10 and a molecular weight of 515.52 g/mol. Its IUPAC name is methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate
• PubChem CID: 58480607
• Molecular Formula: C21H33N5O10
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.22
• IUPAC Name: methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate
• SMILES: COCOC(=O)NCCCCC(NC(=O)OCCO)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C21H33N5O10/c1-34-14-36-20(32)24-8-3-2-4-15(25-21(33)35-13-12-27)19(31)23-10-9-22-16(28)7-11-26-17(29)5-6-18(26)30/h5-6,15,27H,2-4,7-14H2,1H3,(H,22,28)(H,23,31)(H,24,32)(H,25,33)
• InChIKey: RWFKXHYXBKUFMW-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 201.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate?

The IUPAC name of methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate (CID 58480607) is methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate.

What is the SMILES notation for methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate?

The canonical SMILES for methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate is COCOC(=O)NCCCCC(NC(=O)OCCO)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate?

The InChIKey is RWFKXHYXBKUFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O10/c1-34-14-36-20(32)24-8-3-2-4-15(25-21(33)35-13-12-27)19(31)23-10-9-22-16(28)7-11-26-17(29)5-6-18(26)30/h5-6,15,27H,2-4,7-14H2,1H3,(H,22,28)(H,23,31)(H,24,32)(H,25,33).

What are the key properties of methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate?

methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate has a molecular weight of 515.52 g/mol, XLogP of -1.88, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 58480607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).