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

C45H51ClN10O10S — CID 175412251

About ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylsulfonylpiperidine-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-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 175412251) has the molecular formula C45H51ClN10O10S and a molecular weight of 959.48 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-methylsulfonylpiperidine-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-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• PubChem CID: 175412251
• Molecular Formula: C45H51ClN10O10S
• Molecular Weight: 959.48 g/mol
• Exact Mass: 958.32
• IUPAC Name: ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)c1cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCC(S(C)(=O)=O)CC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H51ClN10O10S/c1-44(2,3)65-41(60)37-24-28-23-31(13-15-33(28)56(37)43(62)66-45(4,5)6)48-38(57)36(22-27-8-11-30(12-9-27)49-42(61)52-18-16-32(17-19-52)67(7,63)64)54-21-20-53(39(58)40(54)59)35-25-29(46)10-14-34(35)55-26-47-50-51-55/h8-15,23-26,32,36H,16-22H2,1-7H3,(H,48,57)(H,49,61)
• InChIKey: XWVZAWMILIVEML-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 237.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.48
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-methylsulfonylpiperidine-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-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (CID 175412251) is ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylsulfonylpiperidine-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-methylsulfonylpiperidine-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-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is CC(C)(C)OC(=O)c1cc2cc(NC(=O)C(Cc3ccc(NC(=O)N4CCC(S(C)(=O)=O)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-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The InChIKey is XWVZAWMILIVEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClN10O10S/c1-44(2,3)65-41(60)37-24-28-23-31(13-15-33(28)56(37)43(62)66-45(4,5)6)48-38(57)36(22-27-8-11-30(12-9-27)49-42(61)52-18-16-32(17-19-52)67(7,63)64)54-21-20-53(39(58)40(54)59)35-25-29(46)10-14-34(35)55-26-47-50-51-55/h8-15,23-26,32,36H,16-22H2,1-7H3,(H,48,57)(H,49,61).

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-methylsulfonylpiperidine-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-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 959.48 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 15 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-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 175412251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).