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

C34H44N8O9 — CID 89180544

IUPAC1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1C[C@@H](CCCC(=O)NCC(=O)NCC(=O)Nc2ccc(/N=N/c3ccc(NC(=O)CN)cc3)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H44N8O9/c1-5-50-32(48)26-17-21(31(47)42(26)33(49)51-34(2,3)4)7-6-8-27(43)36-19-29(45)37-20-30(46)39-23-11-15-25(16-12-23)41-40-24-13-9-22(10-14-24)38-28(44)18-35/h9-16,21,26H,5-8,17-20,35H2,1-4H3,(H,36,43)(H,37,45)(H,38,44)(H,39,46)/b41-40+/t21-,26?/m1/s1
InChIKeyXFRSQQQHRLATJM-NHLHODPHSA-N
MW708.77 g/mol
LogP3.06
Rot. Bonds15

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

1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 89180544) has the molecular formula C34H44N8O9 and a molecular weight of 708.77 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID89180544
Molecular FormulaC34H44N8O9
Molecular Weight708.77 g/mol
Exact Mass708.32
IUPAC Name1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1C[C@@H](CCCC(=O)NCC(=O)NCC(=O)Nc2ccc(/N=N/c3ccc(NC(=O)CN)cc3)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H44N8O9/c1-5-50-32(48)26-17-21(31(47)42(26)33(49)51-34(2,3)4)7-6-8-27(43)36-19-29(45)37-20-30(46)39-23-11-15-25(16-12-23)41-40-24-13-9-22(10-14-24)38-28(44)18-35/h9-16,21,26H,5-8,17-20,35H2,1-4H3,(H,36,43)(H,37,45)(H,38,44)(H,39,46)/b41-40+/t21-,26?/m1/s1
InChIKeyXFRSQQQHRLATJM-NHLHODPHSA-N
XLogP3.06
TPSA240.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 89180544) is 1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate is CCOC(=O)C1C[C@@H](CCCC(=O)NCC(=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 (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is XFRSQQQHRLATJM-NHLHODPHSA-N. The full InChI is InChI=1S/C34H44N8O9/c1-5-50-32(48)26-17-21(31(47)42(26)33(49)51-34(2,3)4)7-6-8-27(43)36-19-29(45)37-20-30(46)39-23-11-15-25(16-12-23)41-40-24-13-9-22(10-14-24)38-28(44)18-35/h9-16,21,26H,5-8,17-20,35H2,1-4H3,(H,36,43)(H,37,45)(H,38,44)(H,39,46)/b41-40+/t21-,26?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 708.77 g/mol, XLogP of 3.06, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 89180544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).