tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate

C36H54N8O10 — CID 59841869

About tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate

tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate (PubChem CID 59841869) has the molecular formula C36H54N8O10 and a molecular weight of 758.87 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate
• PubChem CID: 59841869
• Molecular Formula: C36H54N8O10
• Molecular Weight: 758.87 g/mol
• Exact Mass: 758.40
• IUPAC Name: tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate
• SMILES: CC(C)[C@H](NCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H54N8O10/c1-23(2)31(40-18-17-38-28(46)15-21-53-22-19-39-27(45)14-20-44-29(47)12-13-30(44)48)33(50)43-26(7-6-16-41-35(37)52)32(49)42-25-10-8-24(9-11-25)34(51)54-36(3,4)5/h8-13,23,26,31,40H,6-7,14-22H2,1-5H3,(H,38,46)(H,39,45)(H,42,49)(H,43,50)(H3,37,41,52)/t26-,31-/m0/s1
• InChIKey: OSOQUBVGJDXIMI-HVNZXBJASA-N
• XLogP: 0.08
• TPSA: 256.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.87
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate (CID 59841869) is tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate is CC(C)[C@H](NCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate?

The InChIKey is OSOQUBVGJDXIMI-HVNZXBJASA-N. The full InChI is InChI=1S/C36H54N8O10/c1-23(2)31(40-18-17-38-28(46)15-21-53-22-19-39-27(45)14-20-44-29(47)12-13-30(44)48)33(50)43-26(7-6-16-41-35(37)52)32(49)42-25-10-8-24(9-11-25)34(51)54-36(3,4)5/h8-13,23,26,31,40H,6-7,14-22H2,1-5H3,(H,38,46)(H,39,45)(H,42,49)(H,43,50)(H3,37,41,52)/t26-,31-/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate?

tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate has a molecular weight of 758.87 g/mol, XLogP of 0.08, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoate is sourced from PubChem (CID 59841869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).