methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate

C23H38N2O10 — CID 101393743

IUPACmethyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CCNC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H38N2O10/c1-21(2,3)35-20(28)24-10-9-13(26)25-12(11-14(27)29-8)15-16-17(32-22(4,5)31-16)18-19(30-15)34-23(6,7)33-18/h12,15-19H,9-11H2,1-8H3,(H,24,28)(H,25,26)/t12-,15+,16-,17-,18+,19+/m0/s1
InChIKeyGVERKHPJXJQHQM-BAIBDGNISA-N
MW502.56 g/mol
LogP1.35
Rot. Bonds7

About methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate

methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate (PubChem CID 101393743) has the molecular formula C23H38N2O10 and a molecular weight of 502.56 g/mol. Its IUPAC name is methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
PubChem CID101393743
Molecular FormulaC23H38N2O10
Molecular Weight502.56 g/mol
Exact Mass502.25
IUPAC Namemethyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CCNC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H38N2O10/c1-21(2,3)35-20(28)24-10-9-13(26)25-12(11-14(27)29-8)15-16-17(32-22(4,5)31-16)18-19(30-15)34-23(6,7)33-18/h12,15-19H,9-11H2,1-8H3,(H,24,28)(H,25,26)/t12-,15+,16-,17-,18+,19+/m0/s1
InChIKeyGVERKHPJXJQHQM-BAIBDGNISA-N
XLogP1.35
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
The IUPAC name of methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate (CID 101393743) is methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate.
What is the SMILES notation for methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
The canonical SMILES for methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate is COC(=O)C[C@H](NC(=O)CCNC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
The InChIKey is GVERKHPJXJQHQM-BAIBDGNISA-N. The full InChI is InChI=1S/C23H38N2O10/c1-21(2,3)35-20(28)24-10-9-13(26)25-12(11-14(27)29-8)15-16-17(32-22(4,5)31-16)18-19(30-15)34-23(6,7)33-18/h12,15-19H,9-11H2,1-8H3,(H,24,28)(H,25,26)/t12-,15+,16-,17-,18+,19+/m0/s1.
What are the key properties of methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate has a molecular weight of 502.56 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate is sourced from PubChem (CID 101393743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).