tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate

C40H43ClN10O6 — CID 156742002

About tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate

tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate (PubChem CID 156742002) has the molecular formula C40H43ClN10O6 and a molecular weight of 795.30 g/mol. Its IUPAC name is tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate
• PubChem CID: 156742002
• Molecular Formula: C40H43ClN10O6
• Molecular Weight: 795.30 g/mol
• Exact Mass: 794.31
• IUPAC Name: tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate
• SMILES: Cn1c(C(=O)OC(C)(C)C)cc2cc(NC(=O)[C@H](Cc3ccc(NC(=O)N4CCCCC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc21
• InChI: InChI=1S/C40H43ClN10O6/c1-40(2,3)57-38(55)34-22-26-21-29(13-15-30(26)47(34)4)43-35(52)33(20-25-8-11-28(12-9-25)44-39(56)48-16-6-5-7-17-48)50-19-18-49(36(53)37(50)54)32-23-27(41)10-14-31(32)51-24-42-45-46-51/h8-15,21-24,33H,5-7,16-20H2,1-4H3,(H,43,52)(H,44,56)/t33-/m0/s1
• InChIKey: MQJHVOAFVFDVKO-XIFFEERXSA-N
• XLogP: 5.21
• TPSA: 176.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.30
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate?

The IUPAC name of tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate (CID 156742002) is tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate is Cn1c(C(=O)OC(C)(C)C)cc2cc(NC(=O)[C@H](Cc3ccc(NC(=O)N4CCCCC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc21.

What is the InChIKey of tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate?

The InChIKey is MQJHVOAFVFDVKO-XIFFEERXSA-N. The full InChI is InChI=1S/C40H43ClN10O6/c1-40(2,3)57-38(55)34-22-26-21-29(13-15-30(26)47(34)4)43-35(52)33(20-25-8-11-28(12-9-25)44-39(56)48-16-6-5-7-17-48)50-19-18-49(36(53)37(50)54)32-23-27(41)10-14-31(32)51-24-42-45-46-51/h8-15,21-24,33H,5-7,16-20H2,1-4H3,(H,43,52)(H,44,56)/t33-/m0/s1.

What are the key properties of tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate?

tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate has a molecular weight of 795.30 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(piperidine-1-carbonylamino)phenyl]propanoyl]amino]-1-methylindole-2-carboxylate is sourced from PubChem (CID 156742002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).