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

C45H48ClN11O8 — CID 175412378

About ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-cyanopiperidine-1-carbonyl)amino]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-[(4-cyanopiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 175412378) has the molecular formula C45H48ClN11O8 and a molecular weight of 906.40 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-[(4-cyanopiperidine-1-carbonyl)amino]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-[(4-cyanopiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• PubChem CID: 175412378
• Molecular Formula: C45H48ClN11O8
• Molecular Weight: 906.40 g/mol
• Exact Mass: 905.34
• IUPAC Name: ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-cyanopiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)c1cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCC(C#N)CC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H48ClN11O8/c1-44(2,3)64-41(61)37-23-29-22-32(12-14-33(29)57(37)43(63)65-45(4,5)6)49-38(58)36(21-27-7-10-31(11-8-27)50-42(62)53-17-15-28(25-47)16-18-53)55-20-19-54(39(59)40(55)60)35-24-30(46)9-13-34(35)56-26-48-51-52-56/h7-14,22-24,26,28,36H,15-21H2,1-6H3,(H,49,58)(H,50,62)
• InChIKey: TWRDYRLONBVCHU-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 226.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.40
LogP ≤ 5	6.20
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-[(4-cyanopiperidine-1-carbonyl)amino]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-[(4-cyanopiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (CID 175412378) is ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-cyanopiperidine-1-carbonyl)amino]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-[(4-cyanopiperidine-1-carbonyl)amino]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-[(4-cyanopiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is CC(C)(C)OC(=O)c1cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCC(C#N)CC4)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-[(4-cyanopiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The InChIKey is TWRDYRLONBVCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClN11O8/c1-44(2,3)64-41(61)37-23-29-22-32(12-14-33(29)57(37)43(63)65-45(4,5)6)49-38(58)36(21-27-7-10-31(11-8-27)50-42(62)53-17-15-28(25-47)16-18-53)55-20-19-54(39(59)40(55)60)35-24-30(46)9-13-34(35)56-26-48-51-52-56/h7-14,22-24,26,28,36H,15-21H2,1-6H3,(H,49,58)(H,50,62).

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-[(4-cyanopiperidine-1-carbonyl)amino]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-[(4-cyanopiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 906.40 g/mol, XLogP of 6.20, 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-[(4-cyanopiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 175412378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).