(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C37H49F3N4O7 — CID 166115348

IUPAC(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCO[C@@H](C)c1ncccc1-c1c(CC(C)(C)COC(C)=O)c2cc(C3CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C3)ccc2n1CC(F)(F)F
InChIInChI=1S/C37H49F3N4O7/c1-22(49-8)31-26(10-9-14-41-31)32-28(17-36(6,7)21-50-23(2)45)27-16-24(11-12-30(27)44(32)20-37(38,39)40)25-13-15-43(18-25)19-29(33(46)47)42-34(48)51-35(3,4)5/h9-12,14,16,22,25,29H,13,15,17-21H2,1-8H3,(H,42,48)(H,46,47)/t22-,25?,29-/m0/s1
InChIKeyVOGLPTQBXVZDSE-AJVLTAKJSA-N
MW718.81 g/mol
LogP6.87
Rot. Bonds13

About (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 166115348) has the molecular formula C37H49F3N4O7 and a molecular weight of 718.81 g/mol. Its IUPAC name is (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID166115348
Molecular FormulaC37H49F3N4O7
Molecular Weight718.81 g/mol
Exact Mass718.36
IUPAC Name(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCO[C@@H](C)c1ncccc1-c1c(CC(C)(C)COC(C)=O)c2cc(C3CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C3)ccc2n1CC(F)(F)F
InChIInChI=1S/C37H49F3N4O7/c1-22(49-8)31-26(10-9-14-41-31)32-28(17-36(6,7)21-50-23(2)45)27-16-24(11-12-30(27)44(32)20-37(38,39)40)25-13-15-43(18-25)19-29(33(46)47)42-34(48)51-35(3,4)5/h9-12,14,16,22,25,29H,13,15,17-21H2,1-8H3,(H,42,48)(H,46,47)/t22-,25?,29-/m0/s1
InChIKeyVOGLPTQBXVZDSE-AJVLTAKJSA-N
XLogP6.87
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 166115348) is (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)COC(C)=O)c2cc(C3CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C3)ccc2n1CC(F)(F)F.
What is the InChIKey of (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VOGLPTQBXVZDSE-AJVLTAKJSA-N. The full InChI is InChI=1S/C37H49F3N4O7/c1-22(49-8)31-26(10-9-14-41-31)32-28(17-36(6,7)21-50-23(2)45)27-16-24(11-12-30(27)44(32)20-37(38,39)40)25-13-15-43(18-25)19-29(33(46)47)42-34(48)51-35(3,4)5/h9-12,14,16,22,25,29H,13,15,17-21H2,1-8H3,(H,42,48)(H,46,47)/t22-,25?,29-/m0/s1.
What are the key properties of (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 718.81 g/mol, XLogP of 6.87, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 166115348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).