[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate

C38H48N8O10 — CID 59064780

IUPAC[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate
SMILES[2H]OCC(COC(=O)COCC(=O)NC)C1CCCN1C(=O)CCCN(CC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1
InChIInChI=1S/C38H48N8O10/c1-5-44(18-7-9-37(49)45-19-6-8-33(45)26(22-47)23-56-38(50)25-55-24-36(48)39-2)29-14-10-27(11-15-29)40-42-31-20-35(54-4)32(21-34(31)53-3)43-41-28-12-16-30(17-13-28)46(51)52/h10-17,20-21,26,33,47H,5-9,18-19,22-25H2,1-4H3,(H,39,48)/b42-40+,43-41+/i47D
InChIKeyYUGZOSQPBLOIJD-OXWHZSJYSA-N
MW777.85 g/mol
LogP5.95
Rot. Bonds22

About [3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate

[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate (PubChem CID 59064780) has the molecular formula C38H48N8O10 and a molecular weight of 777.85 g/mol. Its IUPAC name is [3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate.

Molecular Properties

Compound Name[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate
PubChem CID59064780
Molecular FormulaC38H48N8O10
Molecular Weight777.85 g/mol
Exact Mass777.36
IUPAC Name[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate
SMILES[2H]OCC(COC(=O)COCC(=O)NC)C1CCCN1C(=O)CCCN(CC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1
InChIInChI=1S/C38H48N8O10/c1-5-44(18-7-9-37(49)45-19-6-8-33(45)26(22-47)23-56-38(50)25-55-24-36(48)39-2)29-14-10-27(11-15-29)40-42-31-20-35(54-4)32(21-34(31)53-3)43-41-28-12-16-30(17-13-28)46(51)52/h10-17,20-21,26,33,47H,5-9,18-19,22-25H2,1-4H3,(H,39,48)/b42-40+,43-41+/i47D
InChIKeyYUGZOSQPBLOIJD-OXWHZSJYSA-N
XLogP5.95
TPSA219.45 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.85
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate?
The IUPAC name of [3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate (CID 59064780) is [3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate.
What is the SMILES notation for [3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate?
The canonical SMILES for [3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate is [2H]OCC(COC(=O)COCC(=O)NC)C1CCCN1C(=O)CCCN(CC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1.
What is the InChIKey of [3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate?
The InChIKey is YUGZOSQPBLOIJD-OXWHZSJYSA-N. The full InChI is InChI=1S/C38H48N8O10/c1-5-44(18-7-9-37(49)45-19-6-8-33(45)26(22-47)23-56-38(50)25-55-24-36(48)39-2)29-14-10-27(11-15-29)40-42-31-20-35(54-4)32(21-34(31)53-3)43-41-28-12-16-30(17-13-28)46(51)52/h10-17,20-21,26,33,47H,5-9,18-19,22-25H2,1-4H3,(H,39,48)/b42-40+,43-41+/i47D.
What are the key properties of [3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate?
[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate has a molecular weight of 777.85 g/mol, XLogP of 5.95, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-2-yl]propyl] 2-[2-(methylamino)-2-oxoethoxy]acetate is sourced from PubChem (CID 59064780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).