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

C27H42F3N3O14 — CID 139251187

IUPACmethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)C[C@H](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
InChIInChI=1S/C25H41N3O12.C2HF3O2/c1-24(2)37-20-18(33-6)16(35-22(20)39-24)11(26)8-13(29)27-10-14(30)28-12(9-15(31)32-5)17-19(34-7)21-23(36-17)40-25(3,4)38-21;3-2(4,5)1(6)7/h11-12,16-23H,8-10,26H2,1-7H3,(H,27,29)(H,28,30);(H,6,7)/t11-,12-,16+,17+,18-,19-,20+,21+,22+,23+;/m0./s1
InChIKeyIVCGUOZEFCHGSZ-ACBZMTGSSA-N
MW689.63 g/mol
LogP-0.72
Rot. Bonds11

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

methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 139251187) has the molecular formula C27H42F3N3O14 and a molecular weight of 689.63 g/mol. Its IUPAC name is methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID139251187
Molecular FormulaC27H42F3N3O14
Molecular Weight689.63 g/mol
Exact Mass689.26
IUPAC Namemethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)C[C@H](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
InChIInChI=1S/C25H41N3O12.C2HF3O2/c1-24(2)37-20-18(33-6)16(35-22(20)39-24)11(26)8-13(29)27-10-14(30)28-12(9-15(31)32-5)17-19(34-7)21-23(36-17)40-25(3,4)38-21;3-2(4,5)1(6)7/h11-12,16-23H,8-10,26H2,1-7H3,(H,27,29)(H,28,30);(H,6,7)/t11-,12-,16+,17+,18-,19-,20+,21+,22+,23+;/m0./s1
InChIKeyIVCGUOZEFCHGSZ-ACBZMTGSSA-N
XLogP-0.72
TPSA221.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.63
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 139251187) is methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)C[C@H](NC(=O)CNC(=O)C[C@H](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 (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is IVCGUOZEFCHGSZ-ACBZMTGSSA-N. The full InChI is InChI=1S/C25H41N3O12.C2HF3O2/c1-24(2)37-20-18(33-6)16(35-22(20)39-24)11(26)8-13(29)27-10-14(30)28-12(9-15(31)32-5)17-19(34-7)21-23(36-17)40-25(3,4)38-21;3-2(4,5)1(6)7/h11-12,16-23H,8-10,26H2,1-7H3,(H,27,29)(H,28,30);(H,6,7)/t11-,12-,16+,17+,18-,19-,20+,21+,22+,23+;/m0./s1.
What are the key properties of methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid?
methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 689.63 g/mol, XLogP of -0.72, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-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]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139251187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).