[(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C34H50N6O8 — CID 170063944

About [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 170063944) has the molecular formula C34H50N6O8 and a molecular weight of 670.81 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 170063944
• Molecular Formula: C34H50N6O8
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.37
• IUPAC Name: [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)OC[C@H]1O[C@@](C#N)(C2CC=C3C(NC(=O)CC4CCCCC4)=NC=NN32)[C@@H]2OC(C)(C)O[C@@H]21)C(C)(C)C
• InChI: InChI=1S/C34H50N6O8/c1-31(2,3)26(39-30(43)48-32(4,5)6)29(42)44-17-22-25-27(47-33(7,8)46-25)34(18-35,45-22)23-15-14-21-28(36-19-37-40(21)23)38-24(41)16-20-12-10-9-11-13-20/h14,19-20,22-23,25-27H,9-13,15-17H2,1-8H3,(H,39,43)(H,36,37,38,41)/t22-,23?,25-,26-,27-,34+/m1/s1
• InChIKey: OQXFEYZACHMLGR-OITATPQXSA-N
• XLogP: 4.05
• TPSA: 173.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 170063944) is [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@H](C(=O)OC[C@H]1O[C@@](C#N)(C2CC=C3C(NC(=O)CC4CCCCC4)=NC=NN32)[C@@H]2OC(C)(C)O[C@@H]21)C(C)(C)C.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is OQXFEYZACHMLGR-OITATPQXSA-N. The full InChI is InChI=1S/C34H50N6O8/c1-31(2,3)26(39-30(43)48-32(4,5)6)29(42)44-17-22-25-27(47-33(7,8)46-25)34(18-35,45-22)23-15-14-21-28(36-19-37-40(21)23)38-24(41)16-20-12-10-9-11-13-20/h14,19-20,22-23,25-27H,9-13,15-17H2,1-8H3,(H,39,43)(H,36,37,38,41)/t22-,23?,25-,26-,27-,34+/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 670.81 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 170063944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).