[4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

C39H46N6O16 — CID 89159617

About [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

[4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 89159617) has the molecular formula C39H46N6O16 and a molecular weight of 854.82 g/mol. Its IUPAC name is [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

• Compound Name: [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
• PubChem CID: 89159617
• Molecular Formula: C39H46N6O16
• Molecular Weight: 854.82 g/mol
• Exact Mass: 854.30
• IUPAC Name: [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
• SMILES: CC(=O)NCCCCCNC(=O)C(CCCCNC(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1)NC(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1
• InChI: InChI=1S/C39H46N6O16/c1-25(46)40-20-4-2-5-21-41-35(51)30(43-37(53)59-29-14-10-27(11-15-29)24-57-39(55)61-45-33(49)18-19-34(45)50)7-3-6-22-42-36(52)58-28-12-8-26(9-13-28)23-56-38(54)60-44-31(47)16-17-32(44)48/h8-15,30H,2-7,16-24H2,1H3,(H,40,46)(H,41,51)(H,42,52)(H,43,53)
• InChIKey: KXKKMXKUPIXADE-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 280.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.82
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The IUPAC name of [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 89159617) is [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

What is the SMILES notation for [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The canonical SMILES for [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is CC(=O)NCCCCCNC(=O)C(CCCCNC(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1)NC(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.

What is the InChIKey of [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The InChIKey is KXKKMXKUPIXADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O16/c1-25(46)40-20-4-2-5-21-41-35(51)30(43-37(53)59-29-14-10-27(11-15-29)24-57-39(55)61-45-33(49)18-19-34(45)50)7-3-6-22-42-36(52)58-28-12-8-26(9-13-28)23-56-38(54)60-44-31(47)16-17-32(44)48/h8-15,30H,2-7,16-24H2,1H3,(H,40,46)(H,41,51)(H,42,52)(H,43,53).

What are the key properties of [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

[4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 854.82 g/mol, XLogP of 2.96, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-(5-acetamidopentylamino)-6-[[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenoxy]carbonylamino]-1-oxohexan-2-yl]carbamoyloxy]phenyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 89159617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).