ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate

C18H29N3O4 — CID 42671150

IUPACethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)NC(C)C)C(C)C)c1C
InChIInChI=1S/C18H29N3O4/c1-8-25-17(23)16-12(6)15(13(7)20-16)14(22)9-21(11(4)5)18(24)19-10(2)3/h10-11,20H,8-9H2,1-7H3,(H,19,24)
InChIKeyNPPLRARJWVYHER-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.82
Rot. Bonds7

About ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 42671150) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID42671150
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nameethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)NC(C)C)C(C)C)c1C
InChIInChI=1S/C18H29N3O4/c1-8-25-17(23)16-12(6)15(13(7)20-16)14(22)9-21(11(4)5)18(24)19-10(2)3/h10-11,20H,8-9H2,1-7H3,(H,19,24)
InChIKeyNPPLRARJWVYHER-UHFFFAOYSA-N
XLogP2.82
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2R)-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140008
methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671067
ethyl 1,3,5-trimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42671223
ethyl 3,5-dimethyl-4-[2-[methyl(2-methylpropanoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42673003
ethyl 3,5-dimethyl-4-[2-[propan-2-yl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671107
ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42672276
ethyl 4-[2-[cyclopropyl(ethylcarbamoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671153
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671151
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842
ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671269
ethyl 4-[[(4-methoxyphenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091797

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate (CID 42671150) is ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)NC(C)C)C(C)C)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is NPPLRARJWVYHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-8-25-17(23)16-12(6)15(13(7)20-16)14(22)9-21(11(4)5)18(24)19-10(2)3/h10-11,20H,8-9H2,1-7H3,(H,19,24).
What are the key properties of ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42671150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).