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

C21H31N5O8 — CID 58331330

IUPACethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESC=C(NC(=O)CCN1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC
InChIInChI=1S/C21H31N5O8/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/h9-10,15H,3-8,11-13H2,1-2H3,(H,22,31)(H,23,27)(H,24,30)(H,25,32)
InChIKeyPVBHVACSJGBVRB-UHFFFAOYSA-N
MW481.51 g/mol
LogP0.04
Rot. Bonds14

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

ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 58331330) has the molecular formula C21H31N5O8 and a molecular weight of 481.51 g/mol. Its IUPAC name is ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID58331330
Molecular FormulaC21H31N5O8
Molecular Weight481.51 g/mol
Exact Mass481.22
IUPAC Nameethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESC=C(NC(=O)CCN1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC
InChIInChI=1S/C21H31N5O8/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/h9-10,15H,3-8,11-13H2,1-2H3,(H,22,31)(H,23,27)(H,24,30)(H,25,32)
InChIKeyPVBHVACSJGBVRB-UHFFFAOYSA-N
XLogP0.04
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 58331330) is ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is C=C(NC(=O)CCN1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC.
What is the InChIKey of ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is PVBHVACSJGBVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O8/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/h9-10,15H,3-8,11-13H2,1-2H3,(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]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 481.51 g/mol, XLogP of 0.04, 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]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58331330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).