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

C39H39ClN10O9 — CID 175281955

About 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)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-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (PubChem CID 175281955) has the molecular formula C39H39ClN10O9 and a molecular weight of 827.25 g/mol. Its IUPAC name is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)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-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
• PubChem CID: 175281955
• Molecular Formula: C39H39ClN10O9
• Molecular Weight: 827.25 g/mol
• Exact Mass: 826.26
• IUPAC Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)n1c(C(=O)O)cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCOCC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc21
• InChI: InChI=1S/C39H39ClN10O9/c1-39(2,3)59-38(57)50-28-11-9-27(19-24(28)20-32(50)36(54)55)42-33(51)31(18-23-4-7-26(8-5-23)43-37(56)46-14-16-58-17-15-46)48-13-12-47(34(52)35(48)53)30-21-25(40)6-10-29(30)49-22-41-44-45-49/h4-11,19-22,31H,12-18H2,1-3H3,(H,42,51)(H,43,56)(H,54,55)
• InChIKey: RUUFJFCQBZQGBO-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 223.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.25
LogP ≤ 5	4.04
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-(morpholine-4-carbonylamino)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-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (CID 175281955) is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)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-(morpholine-4-carbonylamino)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-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is CC(C)(C)OC(=O)n1c(C(=O)O)cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCOCC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc21.

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

The InChIKey is RUUFJFCQBZQGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN10O9/c1-39(2,3)59-38(57)50-28-11-9-27(19-24(28)20-32(50)36(54)55)42-33(51)31(18-23-4-7-26(8-5-23)43-37(56)46-14-16-58-17-15-46)48-13-12-47(34(52)35(48)53)30-21-25(40)6-10-29(30)49-22-41-44-45-49/h4-11,19-22,31H,12-18H2,1-3H3,(H,42,51)(H,43,56)(H,54,55).

What are the key properties of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)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-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid has a molecular weight of 827.25 g/mol, XLogP of 4.04, 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-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is sourced from PubChem (CID 175281955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).