methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate

C36H51FN4O7S — CID 166737074

About methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 166737074) has the molecular formula C36H51FN4O7S and a molecular weight of 702.89 g/mol. Its IUPAC name is methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 166737074
• Molecular Formula: C36H51FN4O7S
• Molecular Weight: 702.89 g/mol
• Exact Mass: 702.35
• IUPAC Name: methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1(NC(=O)[C@H](Cc2ccc(Oc3ccnc4c3c(C)cn4COCCS(C)(C)C)c(F)c2)NC(=O)OC(C)(C)C)CCCCC1
• InChI: InChI=1S/C36H51FN4O7S/c1-24-22-41(23-46-18-19-49(6,7)8)31-30(24)29(14-17-38-31)47-28-13-12-25(20-26(28)37)21-27(39-34(44)48-35(2,3)4)32(42)40-36(33(43)45-5)15-10-9-11-16-36/h12-14,17,20,22,27H,9-11,15-16,18-19,21,23H2,1-8H3,(H,39,44)(H,40,42)/t27-/m0/s1
• InChIKey: HHSRZKRJSAUZTF-MHZLTWQESA-N
• XLogP: 6.37
• TPSA: 130.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.89
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate (CID 166737074) is methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)[C@H](Cc2ccc(Oc3ccnc4c3c(C)cn4COCCS(C)(C)C)c(F)c2)NC(=O)OC(C)(C)C)CCCCC1.

What is the InChIKey of methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate?

The InChIKey is HHSRZKRJSAUZTF-MHZLTWQESA-N. The full InChI is InChI=1S/C36H51FN4O7S/c1-24-22-41(23-46-18-19-49(6,7)8)31-30(24)29(14-17-38-31)47-28-13-12-25(20-26(28)37)21-27(39-34(44)48-35(2,3)4)32(42)40-36(33(43)45-5)15-10-9-11-16-36/h12-14,17,20,22,27H,9-11,15-16,18-19,21,23H2,1-8H3,(H,39,44)(H,40,42)/t27-/m0/s1.

What are the key properties of methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate?

methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 702.89 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[(2S)-3-[3-fluoro-4-[3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 166737074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).