5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid

C40H42ClN11O8 — CID 175412237

About 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (PubChem CID 175412237) has the molecular formula C40H42ClN11O8 and a molecular weight of 840.30 g/mol. Its IUPAC name is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
• PubChem CID: 175412237
• Molecular Formula: C40H42ClN11O8
• Molecular Weight: 840.30 g/mol
• Exact Mass: 839.29
• IUPAC Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
• SMILES: CN1CCN(C(=O)Nc2ccc(CC(C(=O)Nc3ccc4c(c3)cc(C(=O)O)n4C(=O)OC(C)(C)C)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2)CC1
• InChI: InChI=1S/C40H42ClN11O8/c1-40(2,3)60-39(59)52-29-12-10-28(20-25(29)21-33(52)37(56)57)43-34(53)32(19-24-5-8-27(9-6-24)44-38(58)48-15-13-47(4)14-16-48)50-18-17-49(35(54)36(50)55)31-22-26(41)7-11-30(31)51-23-42-45-46-51/h5-12,20-23,32H,13-19H2,1-4H3,(H,43,53)(H,44,58)(H,56,57)
• InChIKey: LFYBWEQGSFYARX-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 217.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.30
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?

The IUPAC name of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (CID 175412237) is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?

The canonical SMILES for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is CN1CCN(C(=O)Nc2ccc(CC(C(=O)Nc3ccc4c(c3)cc(C(=O)O)n4C(=O)OC(C)(C)C)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2)CC1.

What is the InChIKey of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?

The InChIKey is LFYBWEQGSFYARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN11O8/c1-40(2,3)60-39(59)52-29-12-10-28(20-25(29)21-33(52)37(56)57)43-34(53)32(19-24-5-8-27(9-6-24)44-38(58)48-15-13-47(4)14-16-48)50-18-17-49(35(54)36(50)55)31-22-26(41)7-11-30(31)51-23-42-45-46-51/h5-12,20-23,32H,13-19H2,1-4H3,(H,43,53)(H,44,58)(H,56,57).

What are the key properties of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid has a molecular weight of 840.30 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is sourced from PubChem (CID 175412237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).