(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]propanoic acid

C35H39F3N4O6 — CID 156736935

About (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]propanoic acid

(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]propanoic acid (PubChem CID 156736935) has the molecular formula C35H39F3N4O6 and a molecular weight of 668.71 g/mol. Its IUPAC name is (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]propanoic acid.

Molecular Properties

• Compound Name: (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]propanoic acid
• PubChem CID: 156736935
• Molecular Formula: C35H39F3N4O6
• Molecular Weight: 668.71 g/mol
• Exact Mass: 668.28
• IUPAC Name: (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]propanoic acid
• SMILES: CO[C@@H]1c2ncccc2-c2c(c3cc(-c4cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)n4)ccc3n2CC(F)(F)F)C1C(C)(C)CO
• InChI: InChI=1S/C35H39F3N4O6/c1-33(2,3)48-32(46)41-24(31(44)45)16-20-9-7-11-23(40-20)19-12-13-25-22(15-19)26-27(34(4,5)18-43)30(47-6)28-21(10-8-14-39-28)29(26)42(25)17-35(36,37)38/h7-15,24,27,30,43H,16-18H2,1-6H3,(H,41,46)(H,44,45)/t24-,27?,30-/m0/s1
• InChIKey: OCUIBRSDYIKBOB-ZELULNAYSA-N
• XLogP: 6.65
• TPSA: 135.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.71
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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]propanoic acid?

The IUPAC name of (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]propanoic acid (CID 156736935) is (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]propanoic acid.

What is the SMILES notation for (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]propanoic acid?

The canonical SMILES for (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]propanoic acid is CO[C@@H]1c2ncccc2-c2c(c3cc(-c4cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)n4)ccc3n2CC(F)(F)F)C1C(C)(C)CO.

What is the InChIKey of (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]propanoic acid?

The InChIKey is OCUIBRSDYIKBOB-ZELULNAYSA-N. The full InChI is InChI=1S/C35H39F3N4O6/c1-33(2,3)48-32(46)41-24(31(44)45)16-20-9-7-11-23(40-20)19-12-13-25-22(15-19)26-27(34(4,5)18-43)30(47-6)28-21(10-8-14-39-28)29(26)42(25)17-35(36,37)38/h7-15,24,27,30,43H,16-18H2,1-6H3,(H,41,46)(H,44,45)/t24-,27?,30-/m0/s1.

What are the key properties of (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]propanoic acid?

(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]propanoic acid has a molecular weight of 668.71 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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]propanoic acid is sourced from PubChem (CID 156736935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).