ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate

C43H47ClN10O9 — CID 175281953

About ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate

ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 175281953) has the molecular formula C43H47ClN10O9 and a molecular weight of 883.36 g/mol. Its IUPAC name is ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• PubChem CID: 175281953
• Molecular Formula: C43H47ClN10O9
• Molecular Weight: 883.36 g/mol
• Exact Mass: 882.32
• IUPAC Name: ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)c1cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCOCC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C43H47ClN10O9/c1-42(2,3)62-39(58)35-23-27-22-30(12-14-31(27)54(35)41(60)63-43(4,5)6)46-36(55)34(21-26-7-10-29(11-8-26)47-40(59)50-17-19-61-20-18-50)52-16-15-51(37(56)38(52)57)33-24-28(44)9-13-32(33)53-25-45-48-49-53/h7-14,22-25,34H,15-21H2,1-6H3,(H,46,55)(H,47,59)
• InChIKey: SCNIJPFXFBOHHI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 212.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.36
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The IUPAC name of ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate (CID 175281953) is ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate.

What is the SMILES notation for ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The canonical SMILES for ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate is CC(C)(C)OC(=O)c1cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCOCC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The InChIKey is SCNIJPFXFBOHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClN10O9/c1-42(2,3)62-39(58)35-23-27-22-30(12-14-31(27)54(35)41(60)63-43(4,5)6)46-36(55)34(21-26-7-10-29(11-8-26)47-40(59)50-17-19-61-20-18-50)52-16-15-51(37(56)38(52)57)33-24-28(44)9-13-32(33)53-25-45-48-49-53/h7-14,22-25,34H,15-21H2,1-6H3,(H,46,55)(H,47,59).

What are the key properties of ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 883.36 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-(morpholine-4-carbonylamino)phenyl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 175281953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).