ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate

C20H25Cl2N3O5 — CID 55673573

IUPACethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)C(C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)CC(C)C
InChIInChI=1S/C20H25Cl2N3O5/c1-5-30-20(29)24-12(6-10(2)3)9-23-17(26)11(4)25-18(27)13-7-15(21)16(22)8-14(13)19(25)28/h7-8,10-12H,5-6,9H2,1-4H3,(H,23,26)(H,24,29)
InChIKeyBMOQAHYBHOKKMT-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.25
Rot. Bonds8

About ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate (PubChem CID 55673573) has the molecular formula C20H25Cl2N3O5 and a molecular weight of 458.34 g/mol. Its IUPAC name is ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate
PubChem CID55673573
Molecular FormulaC20H25Cl2N3O5
Molecular Weight458.34 g/mol
Exact Mass457.12
IUPAC Nameethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)C(C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)CC(C)C
InChIInChI=1S/C20H25Cl2N3O5/c1-5-30-20(29)24-12(6-10(2)3)9-23-17(26)11(4)25-18(27)13-7-15(21)16(22)8-14(13)19(25)28/h7-8,10-12H,5-6,9H2,1-4H3,(H,23,26)(H,24,29)
InChIKeyBMOQAHYBHOKKMT-UHFFFAOYSA-N
XLogP3.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate (CID 55673573) is ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)C(C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)CC(C)C.
What is the InChIKey of ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate?
The InChIKey is BMOQAHYBHOKKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O5/c1-5-30-20(29)24-12(6-10(2)3)9-23-17(26)11(4)25-18(27)13-7-15(21)16(22)8-14(13)19(25)28/h7-8,10-12H,5-6,9H2,1-4H3,(H,23,26)(H,24,29).
What are the key properties of ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate has a molecular weight of 458.34 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 55673573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).