4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid

C46H81N3O23 — CID 101273923

IUPAC4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid
SMILESCOc1cc(COC(=O)NC(C)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(C)NC(=O)CCC(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C46H81N3O23/c1-38(47-44(50)5-6-45(51)52)35-70-31-29-68-27-25-66-23-21-64-19-17-62-15-13-60-11-9-58-7-8-59-10-12-61-14-16-63-18-20-65-22-24-67-26-28-69-30-32-71-36-39(2)48-46(53)72-37-40-33-42(56-3)43(57-4)34-41(40)49(54)55/h33-34,38-39H,5-32,35-37H2,1-4H3,(H,47,50)(H,48,53)(H,51,52)
InChIKeyZVBBQXUGDWYJCL-UHFFFAOYSA-N
MW1044.15 g/mol
LogP1.83
Rot. Bonds53

About 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid

4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 101273923) has the molecular formula C46H81N3O23 and a molecular weight of 1044.15 g/mol. Its IUPAC name is 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid
PubChem CID101273923
Molecular FormulaC46H81N3O23
Molecular Weight1044.15 g/mol
Exact Mass1043.53
IUPAC Name4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid
SMILESCOc1cc(COC(=O)NC(C)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(C)NC(=O)CCC(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C46H81N3O23/c1-38(47-44(50)5-6-45(51)52)35-70-31-29-68-27-25-66-23-21-64-19-17-62-15-13-60-11-9-58-7-8-59-10-12-61-14-16-63-18-20-65-22-24-67-26-28-69-30-32-71-36-39(2)48-46(53)72-37-40-33-42(56-3)43(57-4)34-41(40)49(54)55/h33-34,38-39H,5-32,35-37H2,1-4H3,(H,47,50)(H,48,53)(H,51,52)
InChIKeyZVBBQXUGDWYJCL-UHFFFAOYSA-N
XLogP1.83
TPSA295.55 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds53
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.15
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid (CID 101273923) is 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid is COc1cc(COC(=O)NC(C)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(C)NC(=O)CCC(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is ZVBBQXUGDWYJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H81N3O23/c1-38(47-44(50)5-6-45(51)52)35-70-31-29-68-27-25-66-23-21-64-19-17-62-15-13-60-11-9-58-7-8-59-10-12-61-14-16-63-18-20-65-22-24-67-26-28-69-30-32-71-36-39(2)48-46(53)72-37-40-33-42(56-3)43(57-4)34-41(40)49(54)55/h33-34,38-39H,5-32,35-37H2,1-4H3,(H,47,50)(H,48,53)(H,51,52).
What are the key properties of 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid?
4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 1044.15 g/mol, XLogP of 1.83, 53 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 101273923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).