[3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate

C18H27N5O9 — CID 90090722

IUPAC[3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate
SMILESNC(=O)OCC(COC(N)=O)OCCCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H27N5O9/c19-17(28)31-10-12(11-32-18(20)29)30-9-1-2-13(24)21-6-7-22-14(25)5-8-23-15(26)3-4-16(23)27/h3-4,12H,1-2,5-11H2,(H2,19,28)(H2,20,29)(H,21,24)(H,22,25)
InChIKeyIHUIBNGISYSCSS-UHFFFAOYSA-N
MW457.44 g/mol
LogP-2.11
Rot. Bonds15

About [3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate

[3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate (PubChem CID 90090722) has the molecular formula C18H27N5O9 and a molecular weight of 457.44 g/mol. Its IUPAC name is [3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate.

Molecular Properties

Compound Name[3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate
PubChem CID90090722
Molecular FormulaC18H27N5O9
Molecular Weight457.44 g/mol
Exact Mass457.18
IUPAC Name[3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate
SMILESNC(=O)OCC(COC(N)=O)OCCCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H27N5O9/c19-17(28)31-10-12(11-32-18(20)29)30-9-1-2-13(24)21-6-7-22-14(25)5-8-23-15(26)3-4-16(23)27/h3-4,12H,1-2,5-11H2,(H2,19,28)(H2,20,29)(H,21,24)(H,22,25)
InChIKeyIHUIBNGISYSCSS-UHFFFAOYSA-N
XLogP-2.11
TPSA209.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate?
The IUPAC name of [3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate (CID 90090722) is [3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate.
What is the SMILES notation for [3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate?
The canonical SMILES for [3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate is NC(=O)OCC(COC(N)=O)OCCCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate?
The InChIKey is IHUIBNGISYSCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O9/c19-17(28)31-10-12(11-32-18(20)29)30-9-1-2-13(24)21-6-7-22-14(25)5-8-23-15(26)3-4-16(23)27/h3-4,12H,1-2,5-11H2,(H2,19,28)(H2,20,29)(H,21,24)(H,22,25).
What are the key properties of [3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate?
[3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate has a molecular weight of 457.44 g/mol, XLogP of -2.11, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyloxy-2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]propyl] carbamate is sourced from PubChem (CID 90090722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).