4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate

C38H56N8O10 — CID 67121027

About 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate (PubChem CID 67121027) has the molecular formula C38H56N8O10 and a molecular weight of 784.91 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
• PubChem CID: 67121027
• Molecular Formula: C38H56N8O10
• Molecular Weight: 784.91 g/mol
• Exact Mass: 784.41
• IUPAC Name: 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C38H56N8O10/c1-25(2)32(43-29(47)11-7-6-8-19-46-30(48)16-17-31(46)49)34(51)42-28(10-9-18-40-35(39)52)33(50)41-27-14-12-26(13-15-27)24-55-36(53)44-20-22-45(23-21-44)37(54)56-38(3,4)5/h12-17,25,28,32H,6-11,18-24H2,1-5H3,(H,41,50)(H,42,51)(H,43,47)(H3,39,40,52)/t28-,32-/m0/s1
• InChIKey: WUEZMGBMVIJTFU-IUDBTDONSA-N
• XLogP: 2.37
• TPSA: 238.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.91
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate?

The IUPAC name of 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate (CID 67121027) is 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate.

What is the SMILES notation for 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate?

The canonical SMILES for 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate?

The InChIKey is WUEZMGBMVIJTFU-IUDBTDONSA-N. The full InChI is InChI=1S/C38H56N8O10/c1-25(2)32(43-29(47)11-7-6-8-19-46-30(48)16-17-31(46)49)34(51)42-28(10-9-18-40-35(39)52)33(50)41-27-14-12-26(13-15-27)24-55-36(53)44-20-22-45(23-21-44)37(54)56-38(3,4)5/h12-17,25,28,32H,6-11,18-24H2,1-5H3,(H,41,50)(H,42,51)(H,43,47)(H3,39,40,52)/t28-,32-/m0/s1.

What are the key properties of 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate?

4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate has a molecular weight of 784.91 g/mol, XLogP of 2.37, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 67121027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).