ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate

C20H32N4O7 — CID 58601510

IUPACethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate
SMILESCCOC(=O)NCCCCC(CCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)OCC
InChIInChI=1S/C20H32N4O7/c1-3-30-19(28)22-12-6-5-7-15(23-20(29)31-4-2)10-13-21-16(25)11-14-24-17(26)8-9-18(24)27/h8-9,15H,3-7,10-14H2,1-2H3,(H,21,25)(H,22,28)(H,23,29)
InChIKeyOXUJQBSNIMJKPR-UHFFFAOYSA-N
MW440.50 g/mol
LogP0.84
Rot. Bonds14

About ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate

ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate (PubChem CID 58601510) has the molecular formula C20H32N4O7 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate
PubChem CID58601510
Molecular FormulaC20H32N4O7
Molecular Weight440.50 g/mol
Exact Mass440.23
IUPAC Nameethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate
SMILESCCOC(=O)NCCCCC(CCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)OCC
InChIInChI=1S/C20H32N4O7/c1-3-30-19(28)22-12-6-5-7-15(23-20(29)31-4-2)10-13-21-16(25)11-14-24-17(26)8-9-18(24)27/h8-9,15H,3-7,10-14H2,1-2H3,(H,21,25)(H,22,28)(H,23,29)
InChIKeyOXUJQBSNIMJKPR-UHFFFAOYSA-N
XLogP0.84
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 18339258
methyl N-[1-(2,5-dioxopyrrol-1-yl)-7-(methoxycarbonylamino)heptan-3-yl]carbamate
CID 57583334
ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58841250
tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate
CID 59779530
ethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-oxo-5-(propanoylamino)hexyl]carbamate
CID 68355247
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
ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate
CID 126550206
butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate
CID 142750513
[[(1R)-2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]cyclohexyl]amino]methyl acetate
CID 156544291
ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione
CID 157403450
N,N-dimethylprop-2-enamide;methyl N-[2-(methoxycarbonylamino)hexan-3-yl]carbamate;1-(3-oxobutyl)pyrrole-2,5-dione
CID 157557065
3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(propylamino)hexan-2-yl]carbamate
CID 157716656

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate?
The IUPAC name of ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate (CID 58601510) is ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate is CCOC(=O)NCCCCC(CCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate?
The InChIKey is OXUJQBSNIMJKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O7/c1-3-30-19(28)22-12-6-5-7-15(23-20(29)31-4-2)10-13-21-16(25)11-14-24-17(26)8-9-18(24)27/h8-9,15H,3-7,10-14H2,1-2H3,(H,21,25)(H,22,28)(H,23,29).
What are the key properties of ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate?
ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 0.84, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 58601510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).