1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate

C32H41N7O8 — CID 5287394

About 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 5287394) has the molecular formula C32H41N7O8 and a molecular weight of 651.72 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
• PubChem CID: 5287394
• Molecular Formula: C32H41N7O8
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.30
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
• SMILES: CCOC(=O)[C@@H]1C[C@@H](CCCC(=O)NCC(=O)Nc2ccc(/N=N/c3ccc(NC(=O)CN)cc3)cc2)C(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H41N7O8/c1-5-46-30(44)25-17-20(29(43)39(25)31(45)47-32(2,3)4)7-6-8-26(40)34-19-28(42)36-22-11-15-24(16-12-22)38-37-23-13-9-21(10-14-23)35-27(41)18-33/h9-16,20,25H,5-8,17-19,33H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)/b38-37+/t20-,25+/m1/s1
• InChIKey: QFBPGALZOSOLCR-IZIMLZQMSA-N
• XLogP: 3.94
• TPSA: 210.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 5287394) is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H](CCCC(=O)NCC(=O)Nc2ccc(/N=N/c3ccc(NC(=O)CN)cc3)cc2)C(=O)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate?

The InChIKey is QFBPGALZOSOLCR-IZIMLZQMSA-N. The full InChI is InChI=1S/C32H41N7O8/c1-5-46-30(44)25-17-20(29(43)39(25)31(45)47-32(2,3)4)7-6-8-26(40)34-19-28(42)36-22-11-15-24(16-12-22)38-37-23-13-9-21(10-14-23)35-27(41)18-33/h9-16,20,25H,5-8,17-19,33H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)/b38-37+/t20-,25+/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 651.72 g/mol, XLogP of 3.94, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 5287394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).