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

C25H32N4O5 — CID 22905113

IUPAC3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid
SMILESCC(CC(=O)O)N1CC(=O)N(C(C)C)c2ccc(CCCCOc3cccnc3N)cc2C1=O
InChIInChI=1S/C25H32N4O5/c1-16(2)29-20-10-9-18(7-4-5-12-34-21-8-6-11-27-24(21)26)14-19(20)25(33)28(15-22(29)30)17(3)13-23(31)32/h6,8-11,14,16-17H,4-5,7,12-13,15H2,1-3H3,(H2,26,27)(H,31,32)
InChIKeyLQNAKCBFRCVMFY-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.13
Rot. Bonds10

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

3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid (PubChem CID 22905113) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid
PubChem CID22905113
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid
SMILESCC(CC(=O)O)N1CC(=O)N(C(C)C)c2ccc(CCCCOc3cccnc3N)cc2C1=O
InChIInChI=1S/C25H32N4O5/c1-16(2)29-20-10-9-18(7-4-5-12-34-21-8-6-11-27-24(21)26)14-19(20)25(33)28(15-22(29)30)17(3)13-23(31)32/h6,8-11,14,16-17H,4-5,7,12-13,15H2,1-3H3,(H2,26,27)(H,31,32)
InChIKeyLQNAKCBFRCVMFY-UHFFFAOYSA-N
XLogP3.13
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.13
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]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The IUPAC name of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid (CID 22905113) is 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid.
What is the SMILES notation for 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The canonical SMILES for 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid is CC(CC(=O)O)N1CC(=O)N(C(C)C)c2ccc(CCCCOc3cccnc3N)cc2C1=O.
What is the InChIKey of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The InChIKey is LQNAKCBFRCVMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-16(2)29-20-10-9-18(7-4-5-12-34-21-8-6-11-27-24(21)26)14-19(20)25(33)28(15-22(29)30)17(3)13-23(31)32/h6,8-11,14,16-17H,4-5,7,12-13,15H2,1-3H3,(H2,26,27)(H,31,32).
What are the key properties of 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid?
3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid has a molecular weight of 468.55 g/mol, XLogP of 3.13, 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]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid is sourced from PubChem (CID 22905113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).