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

C21H35N5O7 — CID 126550206

IUPACethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(CNC(C)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)OCC
InChIInChI=1S/C21H35N5O7/c1-4-32-20(30)22-12-7-6-8-16(25-21(31)33-5-2)14-23-15(3)24-17(27)11-13-26-18(28)9-10-19(26)29/h9-10,15-16,23H,4-8,11-14H2,1-3H3,(H,22,30)(H,24,27)(H,25,31)
InChIKeyFOUZIVKNSLUNKV-UHFFFAOYSA-N
MW469.54 g/mol
LogP0.38
Rot. Bonds15

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

ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 126550206) has the molecular formula C21H35N5O7 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID126550206
Molecular FormulaC21H35N5O7
Molecular Weight469.54 g/mol
Exact Mass469.25
IUPAC Nameethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(CNC(C)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)OCC
InChIInChI=1S/C21H35N5O7/c1-4-32-20(30)22-12-7-6-8-16(25-21(31)33-5-2)14-23-15(3)24-17(27)11-13-26-18(28)9-10-19(26)29/h9-10,15-16,23H,4-8,11-14H2,1-3H3,(H,22,30)(H,24,27)(H,25,31)
InChIKeyFOUZIVKNSLUNKV-UHFFFAOYSA-N
XLogP0.38
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 50.38
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)hexan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate (CID 126550206) is ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate is CCOC(=O)NCCCCC(CNC(C)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is FOUZIVKNSLUNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O7/c1-4-32-20(30)22-12-7-6-8-16(25-21(31)33-5-2)14-23-15(3)24-17(27)11-13-26-18(28)9-10-19(26)29/h9-10,15-16,23H,4-8,11-14H2,1-3H3,(H,22,30)(H,24,27)(H,25,31).
What are the key properties of ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate?
ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 469.54 g/mol, XLogP of 0.38, 15 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)hexan-2-yl]carbamate is sourced from PubChem (CID 126550206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).