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

C38H40ClN9O7 — CID 175282119

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

ditert-butyl 5-[[3-(4-aminophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 175282119) has the molecular formula C38H40ClN9O7 and a molecular weight of 770.25 g/mol. Its IUPAC name is ditert-butyl 5-[[3-(4-aminophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]indole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 5-[[3-(4-aminophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]indole-1,2-dicarboxylate
• PubChem CID: 175282119
• Molecular Formula: C38H40ClN9O7
• Molecular Weight: 770.25 g/mol
• Exact Mass: 769.27
• IUPAC Name: ditert-butyl 5-[[3-(4-aminophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]indole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)c1cc2cc(NC(=O)C(Cc3ccc(N)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H40ClN9O7/c1-37(2,3)54-35(52)31-19-23-18-26(12-14-27(23)48(31)36(53)55-38(4,5)6)42-32(49)30(17-22-7-10-25(40)11-8-22)46-16-15-45(33(50)34(46)51)29-20-24(39)9-13-28(29)47-21-41-43-44-47/h7-14,18-21,30H,15-17,40H2,1-6H3,(H,42,49)
• InChIKey: KYDBDEZQRRCJKD-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 196.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.25
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ditert-butyl 5-[[3-(4-aminophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]indole-1,2-dicarboxylate (CID 175282119) is ditert-butyl 5-[[3-(4-aminophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]indole-1,2-dicarboxylate.

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

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

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

The InChIKey is KYDBDEZQRRCJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN9O7/c1-37(2,3)54-35(52)31-19-23-18-26(12-14-27(23)48(31)36(53)55-38(4,5)6)42-32(49)30(17-22-7-10-25(40)11-8-22)46-16-15-45(33(50)34(46)51)29-20-24(39)9-13-28(29)47-21-41-43-44-47/h7-14,18-21,30H,15-17,40H2,1-6H3,(H,42,49).

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

ditert-butyl 5-[[3-(4-aminophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 770.25 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 5-[[3-(4-aminophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 175282119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).