[(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate

C20H27N5O5 — CID 167062608

IUPAC[(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
SMILES[H]/N=C/N=C(\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)[nH]1
InChIInChI=1S/C20H27N5O5/c1-18(2,3)17(26)27-8-12-14-15(30-19(4,5)29-14)20(9-21,28-12)13-7-6-11(25-13)16(23)24-10-22/h6-7,10,12,14-15,25H,8H2,1-5H3,(H3,22,23,24)/t12-,14-,15-,20+/m1/s1
InChIKeyLRGJKBKQGQUDDZ-IEUIXRIBSA-N
MW417.47 g/mol
LogP1.55
Rot. Bonds5

About [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate

[(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 167062608) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID167062608
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name[(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
SMILES[H]/N=C/N=C(\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)[nH]1
InChIInChI=1S/C20H27N5O5/c1-18(2,3)17(26)27-8-12-14-15(30-19(4,5)29-14)20(9-21,28-12)13-7-6-11(25-13)16(23)24-10-22/h6-7,10,12,14-15,25H,8H2,1-5H3,(H3,22,23,24)/t12-,14-,15-,20+/m1/s1
InChIKeyLRGJKBKQGQUDDZ-IEUIXRIBSA-N
XLogP1.55
TPSA155.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate (CID 167062608) is [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate is [H]/N=C/N=C(\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)[nH]1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is LRGJKBKQGQUDDZ-IEUIXRIBSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-18(2,3)17(26)27-8-12-14-15(30-19(4,5)29-14)20(9-21,28-12)13-7-6-11(25-13)16(23)24-10-22/h6-7,10,12,14-15,25H,8H2,1-5H3,(H3,22,23,24)/t12-,14-,15-,20+/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate?
[(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 417.47 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 167062608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).