[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

C41H55N5O12 — CID 89361961

IUPAC[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCCCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(NC(=O)CCCC(=O)NCCOC(C)CCO)ccc1-2
InChIInChI=1S/C41H55N5O12/c1-3-4-21-55-22-18-42-35(48)7-5-9-37(50)44-28-11-13-30-31-14-12-29(45-38(51)10-6-8-36(49)43-19-23-56-27(2)17-20-47)25-33(31)34(32(30)24-28)26-57-41(54)58-46-39(52)15-16-40(46)53/h11-14,24-25,27,34,47H,3-10,15-23,26H2,1-2H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyOJQDETREBDGVLL-UHFFFAOYSA-N
MW809.91 g/mol
LogP4.07
Rot. Bonds25

About [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 89361961) has the molecular formula C41H55N5O12 and a molecular weight of 809.91 g/mol. Its IUPAC name is [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID89361961
Molecular FormulaC41H55N5O12
Molecular Weight809.91 g/mol
Exact Mass809.38
IUPAC Name[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCCCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(NC(=O)CCCC(=O)NCCOC(C)CCO)ccc1-2
InChIInChI=1S/C41H55N5O12/c1-3-4-21-55-22-18-42-35(48)7-5-9-37(50)44-28-11-13-30-31-14-12-29(45-38(51)10-6-8-36(49)43-19-23-56-27(2)17-20-47)25-33(31)34(32(30)24-28)26-57-41(54)58-46-39(52)15-16-40(46)53/h11-14,24-25,27,34,47H,3-10,15-23,26H2,1-2H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyOJQDETREBDGVLL-UHFFFAOYSA-N
XLogP4.07
TPSA228.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.91
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 89361961) is [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is CCCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(NC(=O)CCCC(=O)NCCOC(C)CCO)ccc1-2.
What is the InChIKey of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is OJQDETREBDGVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N5O12/c1-3-4-21-55-22-18-42-35(48)7-5-9-37(50)44-28-11-13-30-31-14-12-29(45-38(51)10-6-8-36(49)43-19-23-56-27(2)17-20-47)25-33(31)34(32(30)24-28)26-57-41(54)58-46-39(52)15-16-40(46)53/h11-14,24-25,27,34,47H,3-10,15-23,26H2,1-2H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51).
What are the key properties of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 809.91 g/mol, XLogP of 4.07, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 89361961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).