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

C46H53ClN10O9 — CID 175412396

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

ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 175412396) has the molecular formula C46H53ClN10O9 and a molecular weight of 925.44 g/mol. Its IUPAC name is ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• PubChem CID: 175412396
• Molecular Formula: C46H53ClN10O9
• Molecular Weight: 925.44 g/mol
• Exact Mass: 924.37
• IUPAC Name: ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• SMILES: COCC1CCN(C(=O)Nc2ccc(C[C@@H](C(=O)Nc3ccc4c(c3)cc(C(=O)OC(C)(C)C)n4C(=O)OC(C)(C)C)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2)CC1
• InChI: InChI=1S/C46H53ClN10O9/c1-45(2,3)65-42(61)38-24-30-23-33(13-15-34(30)57(38)44(63)66-46(4,5)6)49-39(58)37(22-28-8-11-32(12-9-28)50-43(62)53-18-16-29(17-19-53)26-64-7)55-21-20-54(40(59)41(55)60)36-25-31(47)10-14-35(36)56-27-48-51-52-56/h8-15,23-25,27,29,37H,16-22,26H2,1-7H3,(H,49,58)(H,50,62)/t37-/m0/s1
• InChIKey: AUNZDMDJOHMGQI-QNGWXLTQSA-N
• XLogP: 6.32
• TPSA: 212.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.44
LogP ≤ 5	6.32
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-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The IUPAC name of ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (CID 175412396) is ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate.

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

The canonical SMILES for ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is COCC1CCN(C(=O)Nc2ccc(C[C@@H](C(=O)Nc3ccc4c(c3)cc(C(=O)OC(C)(C)C)n4C(=O)OC(C)(C)C)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2)CC1.

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

The InChIKey is AUNZDMDJOHMGQI-QNGWXLTQSA-N. The full InChI is InChI=1S/C46H53ClN10O9/c1-45(2,3)65-42(61)38-24-30-23-33(13-15-34(30)57(38)44(63)66-46(4,5)6)49-39(58)37(22-28-8-11-32(12-9-28)50-43(62)53-18-16-29(17-19-53)26-64-7)55-21-20-54(40(59)41(55)60)36-25-31(47)10-14-35(36)56-27-48-51-52-56/h8-15,23-25,27,29,37H,16-22,26H2,1-7H3,(H,49,58)(H,50,62)/t37-/m0/s1.

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

ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 925.44 g/mol, XLogP of 6.32, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 175412396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).