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

C44H51ClN10O9 — CID 156742048

About ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxy-2-methylbutan-2-yl)carbamoylamino]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-hydroxy-2-methylbutan-2-yl)carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 156742048) has the molecular formula C44H51ClN10O9 and a molecular weight of 899.41 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-hydroxy-2-methylbutan-2-yl)carbamoylamino]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-hydroxy-2-methylbutan-2-yl)carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• PubChem CID: 156742048
• Molecular Formula: C44H51ClN10O9
• Molecular Weight: 899.41 g/mol
• Exact Mass: 898.35
• IUPAC Name: ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxy-2-methylbutan-2-yl)carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• SMILES: CC(C)(CCO)NC(=O)Nc1ccc(C[C@@H](C(=O)Nc2ccc3c(c2)cc(C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N2CCN(c3cc(Cl)ccc3-n3cnnn3)C(=O)C2=O)cc1
• InChI: InChI=1S/C44H51ClN10O9/c1-42(2,3)63-39(60)35-23-27-22-30(14-16-31(27)55(35)41(62)64-43(4,5)6)47-36(57)34(21-26-9-12-29(13-10-26)48-40(61)49-44(7,8)17-20-56)53-19-18-52(37(58)38(53)59)33-24-28(45)11-15-32(33)54-25-46-50-51-54/h9-16,22-25,34,56H,17-21H2,1-8H3,(H,47,57)(H2,48,49,61)/t34-/m0/s1
• InChIKey: NTPFWDHJIUKORO-UMSFTDKQSA-N
• XLogP: 5.72
• TPSA: 232.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.41
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
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-hydroxy-2-methylbutan-2-yl)carbamoylamino]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-hydroxy-2-methylbutan-2-yl)carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (CID 156742048) is ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxy-2-methylbutan-2-yl)carbamoylamino]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-hydroxy-2-methylbutan-2-yl)carbamoylamino]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-hydroxy-2-methylbutan-2-yl)carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is CC(C)(CCO)NC(=O)Nc1ccc(C[C@@H](C(=O)Nc2ccc3c(c2)cc(C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N2CCN(c3cc(Cl)ccc3-n3cnnn3)C(=O)C2=O)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-hydroxy-2-methylbutan-2-yl)carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The InChIKey is NTPFWDHJIUKORO-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H51ClN10O9/c1-42(2,3)63-39(60)35-23-27-22-30(14-16-31(27)55(35)41(62)64-43(4,5)6)47-36(57)34(21-26-9-12-29(13-10-26)48-40(61)49-44(7,8)17-20-56)53-19-18-52(37(58)38(53)59)33-24-28(45)11-15-32(33)54-25-46-50-51-54/h9-16,22-25,34,56H,17-21H2,1-8H3,(H,47,57)(H2,48,49,61)/t34-/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-hydroxy-2-methylbutan-2-yl)carbamoylamino]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-hydroxy-2-methylbutan-2-yl)carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 899.41 g/mol, XLogP of 5.72, 12 rotatable bonds, 4 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-hydroxy-2-methylbutan-2-yl)carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 156742048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).