methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C36H41F3N4O6 — CID 156736746

About methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 156736746) has the molecular formula C36H41F3N4O6 and a molecular weight of 682.74 g/mol. Its IUPAC name is methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 156736746
• Molecular Formula: C36H41F3N4O6
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.30
• IUPAC Name: methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1cccc(-c2ccc3c(c2)c2c(n3CC(F)(F)F)-c3cccnc3[C@@H](OC)C2C(C)(C)CO)n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H41F3N4O6/c1-34(2,3)49-33(46)42-25(32(45)48-7)17-21-10-8-12-24(41-21)20-13-14-26-23(16-20)27-28(35(4,5)19-44)31(47-6)29-22(11-9-15-40-29)30(27)43(26)18-36(37,38)39/h8-16,25,28,31,44H,17-19H2,1-7H3,(H,42,46)/t25-,28?,31-/m0/s1
• InChIKey: LQVUPJYVJNDECS-POVRNTTPSA-N
• XLogP: 6.74
• TPSA: 124.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 156736746) is methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cccc(-c2ccc3c(c2)c2c(n3CC(F)(F)F)-c3cccnc3[C@@H](OC)C2C(C)(C)CO)n1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is LQVUPJYVJNDECS-POVRNTTPSA-N. The full InChI is InChI=1S/C36H41F3N4O6/c1-34(2,3)49-33(46)42-25(32(45)48-7)17-21-10-8-12-24(41-21)20-13-14-26-23(16-20)27-28(35(4,5)19-44)31(47-6)29-22(11-9-15-40-29)30(27)43(26)18-36(37,38)39/h8-16,25,28,31,44H,17-19H2,1-7H3,(H,42,46)/t25-,28?,31-/m0/s1.

What are the key properties of methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 682.74 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[6-[(5S)-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-11-(2,2,2-trifluoroethyl)-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 156736746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).