5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid

C39H40N10O7 — CID 165046429

About 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid

5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 165046429) has the molecular formula C39H40N10O7 and a molecular weight of 760.81 g/mol. Its IUPAC name is 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid
• PubChem CID: 165046429
• Molecular Formula: C39H40N10O7
• Molecular Weight: 760.81 g/mol
• Exact Mass: 760.31
• IUPAC Name: 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid
• SMILES: Cc1ccc(-n2cnnn2)c(N2CCN([C@@H](Cc3ccc(N4CCN(C5CCOCC5)CC4=O)cc3)C(=O)Nc3ccc4[nH]c(C(=O)O)cc4c3)C(=O)C2=O)c1
• InChI: InChI=1S/C39H40N10O7/c1-24-2-9-32(49-23-40-43-44-49)33(18-24)47-14-15-48(38(53)37(47)52)34(36(51)41-27-5-8-30-26(20-27)21-31(42-30)39(54)55)19-25-3-6-29(7-4-25)46-13-12-45(22-35(46)50)28-10-16-56-17-11-28/h2-9,18,20-21,23,28,34,42H,10-17,19,22H2,1H3,(H,41,51)(H,54,55)/t34-/m0/s1
• InChIKey: OZAVUGADTXNPNM-UMSFTDKQSA-N
• XLogP: 2.40
• TPSA: 199.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.81
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid (CID 165046429) is 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid is Cc1ccc(-n2cnnn2)c(N2CCN([C@@H](Cc3ccc(N4CCN(C5CCOCC5)CC4=O)cc3)C(=O)Nc3ccc4[nH]c(C(=O)O)cc4c3)C(=O)C2=O)c1.

What is the InChIKey of 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid?

The InChIKey is OZAVUGADTXNPNM-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H40N10O7/c1-24-2-9-32(49-23-40-43-44-49)33(18-24)47-14-15-48(38(53)37(47)52)34(36(51)41-27-5-8-30-26(20-27)21-31(42-30)39(54)55)19-25-3-6-29(7-4-25)46-13-12-45(22-35(46)50)28-10-16-56-17-11-28/h2-9,18,20-21,23,28,34,42H,10-17,19,22H2,1H3,(H,41,51)(H,54,55)/t34-/m0/s1.

What are the key properties of 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid?

5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 760.81 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 165046429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).