methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate

C15H18N4O5 — CID 45028388

IUPACmethyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)Nc2cc(C(=O)OC)n(C)c2)cn1C
InChIInChI=1S/C15H18N4O5/c1-18-7-9(5-11(18)13(20)23-3)16-15(22)17-10-6-12(14(21)24-4)19(2)8-10/h5-8H,1-4H3,(H2,16,17,22)
InChIKeySCAFFTUSRCFKSQ-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.58
Rot. Bonds4

About methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate

methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate (PubChem CID 45028388) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate
PubChem CID45028388
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Namemethyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)Nc2cc(C(=O)OC)n(C)c2)cn1C
InChIInChI=1S/C15H18N4O5/c1-18-7-9(5-11(18)13(20)23-3)16-15(22)17-10-6-12(14(21)24-4)19(2)8-10/h5-8H,1-4H3,(H2,16,17,22)
InChIKeySCAFFTUSRCFKSQ-UHFFFAOYSA-N
XLogP1.58
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate (CID 45028388) is methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)Nc2cc(C(=O)OC)n(C)c2)cn1C.
What is the InChIKey of methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate?
The InChIKey is SCAFFTUSRCFKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-18-7-9(5-11(18)13(20)23-3)16-15(22)17-10-6-12(14(21)24-4)19(2)8-10/h5-8H,1-4H3,(H2,16,17,22).
What are the key properties of methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate?
methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 45028388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).