methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C22H34N6O9 — CID 71290898

About methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 71290898) has the molecular formula C22H34N6O9 and a molecular weight of 526.55 g/mol. Its IUPAC name is methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• PubChem CID: 71290898
• Molecular Formula: C22H34N6O9
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.24
• IUPAC Name: methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• SMILES: COC(=O)NCCCCC(NC(=O)OC)C(=O)NCCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C22H34N6O9/c1-36-21(34)26-10-4-3-5-15(27-22(35)37-2)20(33)25-11-8-16(29)23-12-13-24-17(30)9-14-28-18(31)6-7-19(28)32/h6-7,15H,3-5,8-14H2,1-2H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)(H,27,35)
• InChIKey: KMSFREBWHJQJJY-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 201.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 71290898) is methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is COC(=O)NCCCCC(NC(=O)OC)C(=O)NCCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The InChIKey is KMSFREBWHJQJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O9/c1-36-21(34)26-10-4-3-5-15(27-22(35)37-2)20(33)25-11-8-16(29)23-12-13-24-17(30)9-14-28-18(31)6-7-19(28)32/h6-7,15H,3-5,8-14H2,1-2H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)(H,27,35).

What are the key properties of methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 526.55 g/mol, XLogP of -1.71, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 71290898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).