2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C27H45N5O10 — CID 165366129

About 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 165366129) has the molecular formula C27H45N5O10 and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• PubChem CID: 165366129
• Molecular Formula: C27H45N5O10
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.32
• IUPAC Name: 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• SMILES: COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCNC(=O)CCCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C27H45N5O10/c1-39-17-19-41-26(37)30-13-7-6-9-21(31-27(38)42-20-18-40-2)25(36)29-15-14-28-22(33)10-5-3-4-8-16-32-23(34)11-12-24(32)35/h11-12,21H,3-10,13-20H2,1-2H3,(H,28,33)(H,29,36)(H,30,37)(H,31,38)
• InChIKey: LBHWOHWHKYVENS-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 190.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The IUPAC name of 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 165366129) is 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCNC(=O)CCCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The InChIKey is LBHWOHWHKYVENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O10/c1-39-17-19-41-26(37)30-13-7-6-9-21(31-27(38)42-20-18-40-2)25(36)29-15-14-28-22(33)10-5-3-4-8-16-32-23(34)11-12-24(32)35/h11-12,21H,3-10,13-20H2,1-2H3,(H,28,33)(H,29,36)(H,30,37)(H,31,38).

What are the key properties of 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 599.68 g/mol, XLogP of 0.38, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[1-[2-[7-(2,5-dioxopyrrol-1-yl)heptanoylamino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 165366129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).