tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate

C41H39N9O7 — CID 163584924

About tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate

tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate (PubChem CID 163584924) has the molecular formula C41H39N9O7 and a molecular weight of 769.82 g/mol. Its IUPAC name is tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate
• PubChem CID: 163584924
• Molecular Formula: C41H39N9O7
• Molecular Weight: 769.82 g/mol
• Exact Mass: 769.30
• IUPAC Name: tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate
• SMILES: Cc1ccc(-n2cnnn2)c(N2CCN([C@@H](Cc3ccc(NC(=O)Oc4ccccc4)cc3)C(=O)Nc3ccc4[nH]c(C(=O)OC(C)(C)C)cc4c3)C(=O)C2=O)c1
• InChI: InChI=1S/C41H39N9O7/c1-25-10-17-33(50-24-42-46-47-50)34(20-25)48-18-19-49(38(53)37(48)52)35(21-26-11-13-28(14-12-26)44-40(55)56-30-8-6-5-7-9-30)36(51)43-29-15-16-31-27(22-29)23-32(45-31)39(54)57-41(2,3)4/h5-17,20,22-24,35,45H,18-19,21H2,1-4H3,(H,43,51)(H,44,55)/t35-/m0/s1
• InChIKey: GKRFARYZUSWODZ-DHUJRADRSA-N
• XLogP: 5.44
• TPSA: 193.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.82
LogP ≤ 5	5.44
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 tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate?

The IUPAC name of tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate (CID 163584924) is tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate is Cc1ccc(-n2cnnn2)c(N2CCN([C@@H](Cc3ccc(NC(=O)Oc4ccccc4)cc3)C(=O)Nc3ccc4[nH]c(C(=O)OC(C)(C)C)cc4c3)C(=O)C2=O)c1.

What is the InChIKey of tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate?

The InChIKey is GKRFARYZUSWODZ-DHUJRADRSA-N. The full InChI is InChI=1S/C41H39N9O7/c1-25-10-17-33(50-24-42-46-47-50)34(20-25)48-18-19-49(38(53)37(48)52)35(21-26-11-13-28(14-12-26)44-40(55)56-30-8-6-5-7-9-30)36(51)43-29-15-16-31-27(22-29)23-32(45-31)39(54)57-41(2,3)4/h5-17,20,22-24,35,45H,18-19,21H2,1-4H3,(H,43,51)(H,44,55)/t35-/m0/s1.

What are the key properties of tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate?

tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate has a molecular weight of 769.82 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[(2S)-2-[4-[5-methyl-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 163584924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).