ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C20H33N3O5 — CID 46432748

IUPACethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)NC(CNC(=O)Cn1c(C)cc(C(=O)OCC)c1C)CC(C)C
InChIInChI=1S/C20H33N3O5/c1-7-27-19(25)17-10-14(5)23(15(17)6)12-18(24)21-11-16(9-13(3)4)22-20(26)28-8-2/h10,13,16H,7-9,11-12H2,1-6H3,(H,21,24)(H,22,26)
InChIKeyVHEWLZNVEVWRPB-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.56
Rot. Bonds10

About ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 46432748) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID46432748
Molecular FormulaC20H33N3O5
Molecular Weight395.50 g/mol
Exact Mass395.24
IUPAC Nameethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)NC(CNC(=O)Cn1c(C)cc(C(=O)OCC)c1C)CC(C)C
InChIInChI=1S/C20H33N3O5/c1-7-27-19(25)17-10-14(5)23(15(17)6)12-18(24)21-11-16(9-13(3)4)22-20(26)28-8-2/h10,13,16H,7-9,11-12H2,1-6H3,(H,21,24)(H,22,26)
InChIKeyVHEWLZNVEVWRPB-UHFFFAOYSA-N
XLogP2.56
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 46432748) is ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)NC(CNC(=O)Cn1c(C)cc(C(=O)OCC)c1C)CC(C)C.
What is the InChIKey of ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is VHEWLZNVEVWRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-7-27-19(25)17-10-14(5)23(15(17)6)12-18(24)21-11-16(9-13(3)4)22-20(26)28-8-2/h10,13,16H,7-9,11-12H2,1-6H3,(H,21,24)(H,22,26).
What are the key properties of ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 46432748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).