(3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

C40H55F3N6O7 — CID 175553966

About (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 175553966) has the molecular formula C40H55F3N6O7 and a molecular weight of 788.91 g/mol. Its IUPAC name is (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 175553966
• Molecular Formula: C40H55F3N6O7
• Molecular Weight: 788.91 g/mol
• Exact Mass: 788.41
• IUPAC Name: (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(C3CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)C3)ccc2n1C(F)C(F)F
• InChI: InChI=1S/C40H55F3N6O7/c1-23(55-7)32-26(10-8-15-44-32)33-28(19-40(5,6)22-50)27-18-24(12-13-31(27)49(33)35(43)34(41)42)25-14-17-47(20-25)21-30(45-38(54)56-39(2,3)4)36(51)48-16-9-11-29(46-48)37(52)53/h8,10,12-13,15,18,23,25,29-30,34-35,46,50H,9,11,14,16-17,19-22H2,1-7H3,(H,45,54)(H,52,53)/t23-,25?,29-,30-,35?/m0/s1
• InChIKey: FAESDNLBTMPCPP-GIHPJBJVSA-N
• XLogP: 5.97
• TPSA: 158.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.91
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 175553966) is (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(C3CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)C3)ccc2n1C(F)C(F)F.

What is the InChIKey of (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is FAESDNLBTMPCPP-GIHPJBJVSA-N. The full InChI is InChI=1S/C40H55F3N6O7/c1-23(55-7)32-26(10-8-15-44-32)33-28(19-40(5,6)22-50)27-18-24(12-13-31(27)49(33)35(43)34(41)42)25-14-17-47(20-25)21-30(45-38(54)56-39(2,3)4)36(51)48-16-9-11-29(46-48)37(52)53/h8,10,12-13,15,18,23,25,29-30,34-35,46,50H,9,11,14,16-17,19-22H2,1-7H3,(H,45,54)(H,52,53)/t23-,25?,29-,30-,35?/m0/s1.

What are the key properties of (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

(3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 788.91 g/mol, XLogP of 5.97, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-3-[3-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 175553966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).