methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid

C24H37F3N2O13 — CID 11763460

About methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid

methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 11763460) has the molecular formula C24H37F3N2O13 and a molecular weight of 618.55 g/mol. Its IUPAC name is methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 11763460
• Molecular Formula: C24H37F3N2O13
• Molecular Weight: 618.55 g/mol
• Exact Mass: 618.22
• IUPAC Name: methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)CC(NC(=O)CC(N)[C@@H]1O[C@@H]2OC(C)O[C@@H]2[C@H]1OC)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H36N2O11.C2HF3O2/c1-9-30-18-16(28-5)14(32-20(18)31-9)10(23)7-12(25)24-11(8-13(26)27-4)15-17(29-6)19-21(33-15)35-22(2,3)34-19;3-2(4,5)1(6)7/h9-11,14-21H,7-8,23H2,1-6H3,(H,24,25);(H,6,7)/t9?,10?,11?,14-,15-,16-,17-,18+,19+,20-,21+;/m0./s1
• InChIKey: XJSPQDBUOLAHDA-BCMNLRBSSA-N
• XLogP: -0.22
• TPSA: 192.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.55
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 11763460) is methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)CC(NC(=O)CC(N)[C@@H]1O[C@@H]2OC(C)O[C@@H]2[C@H]1OC)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid?

The InChIKey is XJSPQDBUOLAHDA-BCMNLRBSSA-N. The full InChI is InChI=1S/C22H36N2O11.C2HF3O2/c1-9-30-18-16(28-5)14(32-20(18)31-9)10(23)7-12(25)24-11(8-13(26)27-4)15-17(29-6)19-21(33-15)35-22(2,3)34-19;3-2(4,5)1(6)7/h9-11,14-21H,7-8,23H2,1-6H3,(H,24,25);(H,6,7)/t9?,10?,11?,14-,15-,16-,17-,18+,19+,20-,21+;/m0./s1.

What are the key properties of methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid?

methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 618.55 g/mol, XLogP of -0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11763460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).