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

C45H51ClN10O9 — CID 175412404

About ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(hydroxymethyl)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-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 175412404) has the molecular formula C45H51ClN10O9 and a molecular weight of 911.42 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-(hydroxymethyl)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-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• PubChem CID: 175412404
• Molecular Formula: C45H51ClN10O9
• Molecular Weight: 911.42 g/mol
• Exact Mass: 910.35
• IUPAC Name: ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)c1cc2cc(NC(=O)[C@H](Cc3ccc(NC(=O)N4CCC(CO)CC4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H51ClN10O9/c1-44(2,3)64-41(61)37-23-29-22-32(12-14-33(29)56(37)43(63)65-45(4,5)6)48-38(58)36(21-27-7-10-31(11-8-27)49-42(62)52-17-15-28(25-57)16-18-52)54-20-19-53(39(59)40(54)60)35-24-30(46)9-13-34(35)55-26-47-50-51-55/h7-14,22-24,26,28,36,57H,15-21,25H2,1-6H3,(H,48,58)(H,49,62)/t36-/m0/s1
• InChIKey: REJFRCYGHAYPRQ-BHVANESWSA-N
• XLogP: 5.67
• TPSA: 223.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.42
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
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-(hydroxymethyl)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-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (CID 175412404) is ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is CC(C)(C)OC(=O)c1cc2cc(NC(=O)[C@H](Cc3ccc(NC(=O)N4CCC(CO)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-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The InChIKey is REJFRCYGHAYPRQ-BHVANESWSA-N. The full InChI is InChI=1S/C45H51ClN10O9/c1-44(2,3)64-41(61)37-23-29-22-32(12-14-33(29)56(37)43(63)65-45(4,5)6)48-38(58)36(21-27-7-10-31(11-8-27)49-42(62)52-17-15-28(25-57)16-18-52)54-20-19-53(39(59)40(54)60)35-24-30(46)9-13-34(35)55-26-47-50-51-55/h7-14,22-24,26,28,36,57H,15-21,25H2,1-6H3,(H,48,58)(H,49,62)/t36-/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-(hydroxymethyl)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-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 911.42 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 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-(hydroxymethyl)piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 175412404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).