2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C33H56N2O13 — CID 167440066

IUPAC2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OCC(NC(=O)C(C)(C[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H56N2O13/c1-28(2,3)41-16-18(24(36)37)34-25(38)33(14,35(26(39)47-29(4,5)6)27(40)48-30(7,8)9)15-19-22-23(46-32(12,13)45-22)21(43-19)20-17-42-31(10,11)44-20/h18-23H,15-17H2,1-14H3,(H,34,38)(H,36,37)/t18?,19-,20-,21-,22-,23+,33?/m1/s1
InChIKeyMINHURJPAPPMOF-RTHDFNQQSA-N
MW688.81 g/mol
LogP4.13
Rot. Bonds9

About 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 167440066) has the molecular formula C33H56N2O13 and a molecular weight of 688.81 g/mol. Its IUPAC name is 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID167440066
Molecular FormulaC33H56N2O13
Molecular Weight688.81 g/mol
Exact Mass688.38
IUPAC Name2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OCC(NC(=O)C(C)(C[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H56N2O13/c1-28(2,3)41-16-18(24(36)37)34-25(38)33(14,35(26(39)47-29(4,5)6)27(40)48-30(7,8)9)15-19-22-23(46-32(12,13)45-22)21(43-19)20-17-42-31(10,11)44-20/h18-23H,15-17H2,1-14H3,(H,34,38)(H,36,37)/t18?,19-,20-,21-,22-,23+,33?/m1/s1
InChIKeyMINHURJPAPPMOF-RTHDFNQQSA-N
XLogP4.13
TPSA177.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 167440066) is 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OCC(NC(=O)C(C)(C[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is MINHURJPAPPMOF-RTHDFNQQSA-N. The full InChI is InChI=1S/C33H56N2O13/c1-28(2,3)41-16-18(24(36)37)34-25(38)33(14,35(26(39)47-29(4,5)6)27(40)48-30(7,8)9)15-19-22-23(46-32(12,13)45-22)21(43-19)20-17-42-31(10,11)44-20/h18-23H,15-17H2,1-14H3,(H,34,38)(H,36,37)/t18?,19-,20-,21-,22-,23+,33?/m1/s1.
What are the key properties of 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 688.81 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 167440066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).