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

C25H39F3N2O13 — CID 11456393

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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 11456393) has the molecular formula C25H39F3N2O13 and a molecular weight of 632.58 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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 11456393
• Molecular Formula: C25H39F3N2O13
• Molecular Weight: 632.58 g/mol
• Exact Mass: 632.24
• 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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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)(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/C23H38N2O11.C2HF3O2/c1-22(2)33-18-16(29-6)14(31-20(18)35-22)10(24)8-12(26)25-11(9-13(27)28-5)15-17(30-7)19-21(32-15)36-23(3,4)34-19;3-2(4,5)1(6)7/h10-11,14-21H,8-9,24H2,1-7H3,(H,25,26);(H,6,7)/t10?,11?,14-,15+,16+,17+,18-,19-,20-,21-;/m1./s1
• InChIKey: DAGJNNKTFAWMEM-QKCYXHEJSA-N
• XLogP: 0.17
• TPSA: 192.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.58
LogP ≤ 5	0.17
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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 11456393) 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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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)(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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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 DAGJNNKTFAWMEM-QKCYXHEJSA-N. The full InChI is InChI=1S/C23H38N2O11.C2HF3O2/c1-22(2)33-18-16(29-6)14(31-20(18)35-22)10(24)8-12(26)25-11(9-13(27)28-5)15-17(30-7)19-21(32-15)36-23(3,4)34-19;3-2(4,5)1(6)7/h10-11,14-21H,8-9,24H2,1-7H3,(H,25,26);(H,6,7)/t10?,11?,14-,15+,16+,17+,18-,19-,20-,21-;/m1./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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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 632.58 g/mol, XLogP of 0.17, 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,5R,6S,6aR)-6-methoxy-2,2-dimethyl-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 11456393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).