methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C44H63N5O8 — CID 178086999

About methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 178086999) has the molecular formula C44H63N5O8 and a molecular weight of 790.01 g/mol. Its IUPAC name is methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 178086999
• Molecular Formula: C44H63N5O8
• Molecular Weight: 790.01 g/mol
• Exact Mass: 789.47
• IUPAC Name: methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc([C@@H]3C[C@H]3OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc21
• InChI: InChI=1S/C44H63N5O8/c1-11-49-37-15-12-29(32-22-38(32)55-25-36(41(51)54-10)46-42(52)57-43(4,5)6)20-33(37)35(23-44(7,8)26-56-28(3)50)40(49)34-21-31(24-45-39(34)27(2)53-9)48-18-16-47(17-19-48)30-13-14-30/h12,15,20-21,24,27,30,32,36,38H,11,13-14,16-19,22-23,25-26H2,1-10H3,(H,46,52)/t27-,32-,36-,38+/m0/s1
• InChIKey: REVKIDUPQXRTDW-AKRSKIKWSA-N
• XLogP: 6.79
• TPSA: 133.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.01
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 178086999) is methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc([C@@H]3C[C@H]3OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc21.

What is the InChIKey of methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is REVKIDUPQXRTDW-AKRSKIKWSA-N. The full InChI is InChI=1S/C44H63N5O8/c1-11-49-37-15-12-29(32-22-38(32)55-25-36(41(51)54-10)46-42(52)57-43(4,5)6)20-33(37)35(23-44(7,8)26-56-28(3)50)40(49)34-21-31(24-45-39(34)27(2)53-9)48-18-16-47(17-19-48)30-13-14-30/h12,15,20-21,24,27,30,32,36,38H,11,13-14,16-19,22-23,25-26H2,1-10H3,(H,46,52)/t27-,32-,36-,38+/m0/s1.

What are the key properties of methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 790.01 g/mol, XLogP of 6.79, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[(1R,2S)-2-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]cyclopropyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 178086999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).