3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate

C18H27N7O8 — CID 14812400

IUPAC3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(NC(N)=O)C2(N)N(NC(N)=O)C(C)=C(C(=O)OCC)C12C(=O)OC
InChIInChI=1S/C18H27N7O8/c1-6-32-12(26)10-8(3)24(22-15(19)29)18(21)17(10,14(28)31-5)11(13(27)33-7-2)9(4)25(18)23-16(20)30/h6-7,21H2,1-5H3,(H3,19,22,29)(H3,20,23,30)
InChIKeyNFAAQYWWRLAAMC-UHFFFAOYSA-N
MW469.46 g/mol
LogP-1.77
Rot. Bonds7

About 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate

3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate (PubChem CID 14812400) has the molecular formula C18H27N7O8 and a molecular weight of 469.46 g/mol. Its IUPAC name is 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate
PubChem CID14812400
Molecular FormulaC18H27N7O8
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(NC(N)=O)C2(N)N(NC(N)=O)C(C)=C(C(=O)OCC)C12C(=O)OC
InChIInChI=1S/C18H27N7O8/c1-6-32-12(26)10-8(3)24(22-15(19)29)18(21)17(10,14(28)31-5)11(13(27)33-7-2)9(4)25(18)23-16(20)30/h6-7,21H2,1-5H3,(H3,19,22,29)(H3,20,23,30)
InChIKeyNFAAQYWWRLAAMC-UHFFFAOYSA-N
XLogP-1.77
TPSA221.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 5-1.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate?
The IUPAC name of 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate (CID 14812400) is 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate is CCOC(=O)C1=C(C)N(NC(N)=O)C2(N)N(NC(N)=O)C(C)=C(C(=O)OCC)C12C(=O)OC.
What is the InChIKey of 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate?
The InChIKey is NFAAQYWWRLAAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O8/c1-6-32-12(26)10-8(3)24(22-15(19)29)18(21)17(10,14(28)31-5)11(13(27)33-7-2)9(4)25(18)23-16(20)30/h6-7,21H2,1-5H3,(H3,19,22,29)(H3,20,23,30).
What are the key properties of 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate?
3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate has a molecular weight of 469.46 g/mol, XLogP of -1.77, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate is sourced from PubChem (CID 14812400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).