methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

C20H33N3O4 — CID 42677978

IUPACmethyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCNC(=O)N(CCC(C)C)CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C
InChIInChI=1S/C20H33N3O4/c1-8-21-20(26)22(11-10-13(3)4)12-16(24)17-14(5)18(19(25)27-7)23(9-2)15(17)6/h13H,8-12H2,1-7H3,(H,21,26)
InChIKeyRLTVHAXFVGRWDY-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.17
Rot. Bonds9

About methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42677978) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42677978
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Namemethyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCNC(=O)N(CCC(C)C)CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C
InChIInChI=1S/C20H33N3O4/c1-8-21-20(26)22(11-10-13(3)4)12-16(24)17-14(5)18(19(25)27-7)23(9-2)15(17)6/h13H,8-12H2,1-7H3,(H,21,26)
InChIKeyRLTVHAXFVGRWDY-UHFFFAOYSA-N
XLogP3.17
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-ethyl-3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677871
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666742
methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677867
methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130479
methyl 1-ethyl-4-[2-[ethyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677955
methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677966
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666706
methyl 4-[2-[ethylcarbamoyl(3-methoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677063
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677980
methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677784
methyl 1-ethyl-3,5-dimethyl-4-[2-(propan-2-ylamino)acetyl]pyrrole-2-carboxylate
CID 42666607

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42677978) is methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is CCNC(=O)N(CCC(C)C)CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C.
What is the InChIKey of methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is RLTVHAXFVGRWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-8-21-20(26)22(11-10-13(3)4)12-16(24)17-14(5)18(19(25)27-7)23(9-2)15(17)6/h13H,8-12H2,1-7H3,(H,21,26).
What are the key properties of methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).