ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C21H33N5O8 — CID 59156940

IUPACethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NC(C)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C21H33N5O8/c1-4-33-20(31)22-12-7-6-8-15(25-21(32)34-5-2)19(30)24-14(3)23-16(27)11-13-26-17(28)9-10-18(26)29/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,22,31)(H,23,27)(H,24,30)(H,25,32)
InChIKeyUPFRAVKYTZNKMJ-UHFFFAOYSA-N
MW483.52 g/mol
LogP-0.09
Rot. Bonds14

About ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 59156940) has the molecular formula C21H33N5O8 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID59156940
Molecular FormulaC21H33N5O8
Molecular Weight483.52 g/mol
Exact Mass483.23
IUPAC Nameethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NC(C)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C21H33N5O8/c1-4-33-20(31)22-12-7-6-8-15(25-21(32)34-5-2)19(30)24-14(3)23-16(27)11-13-26-17(28)9-10-18(26)29/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,22,31)(H,23,27)(H,24,30)(H,25,32)
InChIKeyUPFRAVKYTZNKMJ-UHFFFAOYSA-N
XLogP-0.09
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 59156940) is ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NC(C)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is UPFRAVKYTZNKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O8/c1-4-33-20(31)22-12-7-6-8-15(25-21(32)34-5-2)19(30)24-14(3)23-16(27)11-13-26-17(28)9-10-18(26)29/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,22,31)(H,23,27)(H,24,30)(H,25,32).
What are the key properties of ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 483.52 g/mol, XLogP of -0.09, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 59156940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).