2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C34H41N3O9 — CID 67985849

About 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 67985849) has the molecular formula C34H41N3O9 and a molecular weight of 635.71 g/mol. Its IUPAC name is 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 67985849
• Molecular Formula: C34H41N3O9
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.28
• IUPAC Name: 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: COc1cc(C2=C(c3cn(CCC(CC(C)C)(NC(=O)OC(C)(C)C)C(=O)O)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
• InChI: InChI=1S/C34H41N3O9/c1-19(2)17-34(31(40)41,36-32(42)46-33(3,4)5)13-14-37-18-22(21-11-9-10-12-23(21)37)27-26(29(38)35-30(27)39)20-15-24(43-6)28(45-8)25(16-20)44-7/h9-12,15-16,18-19H,13-14,17H2,1-8H3,(H,36,42)(H,40,41)(H,35,38,39)
• InChIKey: ZMUJUXAJGDFZAH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 154.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 67985849) is 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is COc1cc(C2=C(c3cn(CCC(CC(C)C)(NC(=O)OC(C)(C)C)C(=O)O)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC.

What is the InChIKey of 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is ZMUJUXAJGDFZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O9/c1-19(2)17-34(31(40)41,36-32(42)46-33(3,4)5)13-14-37-18-22(21-11-9-10-12-23(21)37)27-26(29(38)35-30(27)39)20-15-24(43-6)28(45-8)25(16-20)44-7/h9-12,15-16,18-19H,13-14,17H2,1-8H3,(H,36,42)(H,40,41)(H,35,38,39).

What are the key properties of 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 635.71 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 67985849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).