methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C19H22N6O4 — CID 10884585

IUPACmethyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C
InChIInChI=1S/C19H22N6O4/c1-23-8-11(20)5-14(23)17(26)21-12-6-15(24(2)9-12)18(27)22-13-7-16(19(28)29-4)25(3)10-13/h5-10H,20H2,1-4H3,(H,21,26)(H,22,27)
InChIKeyJWTWIBKFNXQMLY-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.58
Rot. Bonds5

About methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 10884585) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID10884585
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Namemethyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C
InChIInChI=1S/C19H22N6O4/c1-23-8-11(20)5-14(23)17(26)21-12-6-15(24(2)9-12)18(27)22-13-7-16(19(28)29-4)25(3)10-13/h5-10H,20H2,1-4H3,(H,21,26)(H,22,27)
InChIKeyJWTWIBKFNXQMLY-UHFFFAOYSA-N
XLogP1.58
TPSA125.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 10884585) is methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C.
What is the InChIKey of methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is JWTWIBKFNXQMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-23-8-11(20)5-14(23)17(26)21-12-6-15(24(2)9-12)18(27)22-13-7-16(19(28)29-4)25(3)10-13/h5-10H,20H2,1-4H3,(H,21,26)(H,22,27).
What are the key properties of methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 10884585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).