3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid

C29H32N4O5 — CID 22905317

IUPAC3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid
SMILESCC(CC(=O)O)N1C(=O)c2cc(CCCCOc3cccnc3N)ccc2N(C)C(=O)C1c1ccccc1
InChIInChI=1S/C29H32N4O5/c1-19(17-25(34)35)33-26(21-10-4-3-5-11-21)29(37)32(2)23-14-13-20(18-22(23)28(33)36)9-6-7-16-38-24-12-8-15-31-27(24)30/h3-5,8,10-15,18-19,26H,6-7,9,16-17H2,1-2H3,(H2,30,31)(H,34,35)
InChIKeyNMXLJYMXIXVHEX-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.09
Rot. Bonds10

About 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid

3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid (PubChem CID 22905317) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid
PubChem CID22905317
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid
SMILESCC(CC(=O)O)N1C(=O)c2cc(CCCCOc3cccnc3N)ccc2N(C)C(=O)C1c1ccccc1
InChIInChI=1S/C29H32N4O5/c1-19(17-25(34)35)33-26(21-10-4-3-5-11-21)29(37)32(2)23-14-13-20(18-22(23)28(33)36)9-6-7-16-38-24-12-8-15-31-27(24)30/h3-5,8,10-15,18-19,26H,6-7,9,16-17H2,1-2H3,(H2,30,31)(H,34,35)
InChIKeyNMXLJYMXIXVHEX-UHFFFAOYSA-N
XLogP4.09
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The IUPAC name of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid (CID 22905317) is 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid.
What is the SMILES notation for 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The canonical SMILES for 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid is CC(CC(=O)O)N1C(=O)c2cc(CCCCOc3cccnc3N)ccc2N(C)C(=O)C1c1ccccc1.
What is the InChIKey of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The InChIKey is NMXLJYMXIXVHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-19(17-25(34)35)33-26(21-10-4-3-5-11-21)29(37)32(2)23-14-13-20(18-22(23)28(33)36)9-6-7-16-38-24-12-8-15-31-27(24)30/h3-5,8,10-15,18-19,26H,6-7,9,16-17H2,1-2H3,(H2,30,31)(H,34,35).
What are the key properties of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid?
3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid has a molecular weight of 516.60 g/mol, XLogP of 4.09, 10 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]butyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid is sourced from PubChem (CID 22905317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).