3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid

C29H28N4O5 — CID 70055204

IUPAC3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
SMILESCC(CC(=O)O)N1CC(=O)N(Cc2ccccc2)c2ccc(C#CCCOc3cccnc3N)cc2C1=O
InChIInChI=1S/C29H28N4O5/c1-20(16-27(35)36)32-19-26(34)33(18-22-9-3-2-4-10-22)24-13-12-21(17-23(24)29(32)37)8-5-6-15-38-25-11-7-14-31-28(25)30/h2-4,7,9-14,17,20H,6,15-16,18-19H2,1H3,(H2,30,31)(H,35,36)
InChIKeyRGNOYGVROHSXDE-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.34
Rot. Bonds8

About 3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid

3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid (PubChem CID 70055204) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
PubChem CID70055204
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
SMILESCC(CC(=O)O)N1CC(=O)N(Cc2ccccc2)c2ccc(C#CCCOc3cccnc3N)cc2C1=O
InChIInChI=1S/C29H28N4O5/c1-20(16-27(35)36)32-19-26(34)33(18-22-9-3-2-4-10-22)24-13-12-21(17-23(24)29(32)37)8-5-6-15-38-25-11-7-14-31-28(25)30/h2-4,7,9-14,17,20H,6,15-16,18-19H2,1H3,(H2,30,31)(H,35,36)
InChIKeyRGNOYGVROHSXDE-UHFFFAOYSA-N
XLogP3.34
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The IUPAC name of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid (CID 70055204) is 3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid.
What is the SMILES notation for 3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The canonical SMILES for 3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid is CC(CC(=O)O)N1CC(=O)N(Cc2ccccc2)c2ccc(C#CCCOc3cccnc3N)cc2C1=O.
What is the InChIKey of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The InChIKey is RGNOYGVROHSXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-20(16-27(35)36)32-19-26(34)33(18-22-9-3-2-4-10-22)24-13-12-21(17-23(24)29(32)37)8-5-6-15-38-25-11-7-14-31-28(25)30/h2-4,7,9-14,17,20H,6,15-16,18-19H2,1H3,(H2,30,31)(H,35,36).
What are the key properties of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid has a molecular weight of 512.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[(2-amino-3-pyridinyl)oxy]but-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid is sourced from PubChem (CID 70055204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).