1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

C38H48F3N7O7S — CID 175400940

About 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 175400940) has the molecular formula C38H48F3N7O7S and a molecular weight of 803.90 g/mol. Its IUPAC name is 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 175400940
• Molecular Formula: C38H48F3N7O7S
• Molecular Weight: 803.90 g/mol
• Exact Mass: 803.33
• IUPAC Name: 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(-c3nc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCCC(C(=O)O)N4)ns3)ccc2n1C(F)C(F)F
• InChI: InChI=1S/C38H48F3N7O7S/c1-20(54-7)29-22(10-8-14-42-29)30-24(18-38(5,6)19-49)23-16-21(12-13-27(23)48(30)32(41)31(39)40)33-44-28(46-56-33)17-26(43-36(53)55-37(2,3)4)34(50)47-15-9-11-25(45-47)35(51)52/h8,10,12-14,16,20,25-26,31-32,45,49H,9,11,15,17-19H2,1-7H3,(H,43,53)(H,51,52)/t20-,25?,26?,32?/m0/s1
• InChIKey: NGTGQCVEWBAEEE-NVOYTGTESA-N
• XLogP: 6.24
• TPSA: 181.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.90
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 175400940) is 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(-c3nc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCCC(C(=O)O)N4)ns3)ccc2n1C(F)C(F)F.

What is the InChIKey of 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is NGTGQCVEWBAEEE-NVOYTGTESA-N. The full InChI is InChI=1S/C38H48F3N7O7S/c1-20(54-7)29-22(10-8-14-42-29)30-24(18-38(5,6)19-49)23-16-21(12-13-27(23)48(30)32(41)31(39)40)33-44-28(46-56-33)17-26(43-36(53)55-37(2,3)4)34(50)47-15-9-11-25(45-47)35(51)52/h8,10,12-14,16,20,25-26,31-32,45,49H,9,11,15,17-19H2,1-7H3,(H,43,53)(H,51,52)/t20-,25?,26?,32?/m0/s1.

What are the key properties of 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 803.90 g/mol, XLogP of 6.24, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(1,2,2-trifluoroethyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 175400940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).