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

C43H55F2N5O7 — CID 164884559

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

1-[(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 164884559) has the molecular formula C43H55F2N5O7 and a molecular weight of 791.94 g/mol. Its IUPAC name is 1-[(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 164884559
• Molecular Formula: C43H55F2N5O7
• Molecular Weight: 791.94 g/mol
• Exact Mass: 791.41
• IUPAC Name: 1-[(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(-c3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCCC(C(=O)O)N4)cc(C(F)F)c3)ccc21
• InChI: InChI=1S/C43H55F2N5O7/c1-9-49-35-15-14-27(22-31(35)32(23-43(6,7)24-51)37(49)30-12-10-16-46-36(30)25(2)56-8)28-18-26(19-29(21-28)38(44)45)20-34(47-41(55)57-42(3,4)5)39(52)50-17-11-13-33(48-50)40(53)54/h10,12,14-16,18-19,21-22,25,33-34,38,48,51H,9,11,13,17,20,23-24H2,1-8H3,(H,47,55)(H,53,54)/t25-,33?,34-/m0/s1
• InChIKey: FNCDHIKPWIPQHH-DTDQSDHXSA-N
• XLogP: 7.61
• TPSA: 155.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.94
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 164884559) is 1-[(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

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

The canonical SMILES for 1-[(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(-c3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCCC(C(=O)O)N4)cc(C(F)F)c3)ccc21.

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

The InChIKey is FNCDHIKPWIPQHH-DTDQSDHXSA-N. The full InChI is InChI=1S/C43H55F2N5O7/c1-9-49-35-15-14-27(22-31(35)32(23-43(6,7)24-51)37(49)30-12-10-16-46-36(30)25(2)56-8)28-18-26(19-29(21-28)38(44)45)20-34(47-41(55)57-42(3,4)5)39(52)50-17-11-13-33(48-50)40(53)54/h10,12,14-16,18-19,21-22,25,33-34,38,48,51H,9,11,13,17,20,23-24H2,1-8H3,(H,47,55)(H,53,54)/t25-,33?,34-/m0/s1.

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

1-[(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 791.94 g/mol, XLogP of 7.61, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 164884559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).