dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate

C20H26N4O7 — CID 11441901

IUPACdimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)NN1C(C)=C(C(=O)OC)[C@@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1N(C)C
InChIInChI=1S/C20H26N4O7/c1-12-14(16(26)29-4)20(18(27)30-5,21-15(25)13-10-8-7-9-11-13)17(23(2)3)24(12)22-19(28)31-6/h7-11,17H,1-6H3,(H,21,25)(H,22,28)/t17-,20-/m0/s1
InChIKeyZZCSXXSHGMRHAZ-PXNSSMCTSA-N
MW434.45 g/mol
LogP0.25
Rot. Bonds6

About dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate

dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate (PubChem CID 11441901) has the molecular formula C20H26N4O7 and a molecular weight of 434.45 g/mol. Its IUPAC name is dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate
PubChem CID11441901
Molecular FormulaC20H26N4O7
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Namedimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)NN1C(C)=C(C(=O)OC)[C@@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1N(C)C
InChIInChI=1S/C20H26N4O7/c1-12-14(16(26)29-4)20(18(27)30-5,21-15(25)13-10-8-7-9-11-13)17(23(2)3)24(12)22-19(28)31-6/h7-11,17H,1-6H3,(H,21,25)(H,22,28)/t17-,20-/m0/s1
InChIKeyZZCSXXSHGMRHAZ-PXNSSMCTSA-N
XLogP0.25
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate (CID 11441901) is dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate is COC(=O)NN1C(C)=C(C(=O)OC)[C@@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1N(C)C.
What is the InChIKey of dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate?
The InChIKey is ZZCSXXSHGMRHAZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H26N4O7/c1-12-14(16(26)29-4)20(18(27)30-5,21-15(25)13-10-8-7-9-11-13)17(23(2)3)24(12)22-19(28)31-6/h7-11,17H,1-6H3,(H,21,25)(H,22,28)/t17-,20-/m0/s1.
What are the key properties of dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate?
dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate has a molecular weight of 434.45 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-3-benzamido-2-(dimethylamino)-1-(methoxycarbonylamino)-5-methyl-2H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 11441901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).