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

C30H34N4O5 — CID 22905007

IUPAC3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
SMILESCC(C)N1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCOc3cccnc3N)ccc21
InChIInChI=1S/C30H34N4O5/c1-20(2)34-24-14-13-21(9-6-7-16-39-26-12-8-15-32-29(26)31)17-23(24)30(38)33(19-27(34)35)25(18-28(36)37)22-10-4-3-5-11-22/h3-5,8,10-15,17,20,25H,6-7,9,16,18-19H2,1-2H3,(H2,31,32)(H,36,37)
InChIKeyGGILYQWKHWEPJK-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.48
Rot. Bonds11

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

3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid (PubChem CID 22905007) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 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]-3-phenylpropanoic 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]-3-phenylpropanoic acid
PubChem CID22905007
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
SMILESCC(C)N1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCOc3cccnc3N)ccc21
InChIInChI=1S/C30H34N4O5/c1-20(2)34-24-14-13-21(9-6-7-16-39-26-12-8-15-32-29(26)31)17-23(24)30(38)33(19-27(34)35)25(18-28(36)37)22-10-4-3-5-11-22/h3-5,8,10-15,17,20,25H,6-7,9,16,18-19H2,1-2H3,(H2,31,32)(H,36,37)
InChIKeyGGILYQWKHWEPJK-UHFFFAOYSA-N
XLogP4.48
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.48
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]-3-phenylpropanoic 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]-3-phenylpropanoic acid (CID 22905007) is 3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic 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]-3-phenylpropanoic 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]-3-phenylpropanoic acid is CC(C)N1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCOc3cccnc3N)ccc21.
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]-3-phenylpropanoic acid?
The InChIKey is GGILYQWKHWEPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-20(2)34-24-14-13-21(9-6-7-16-39-26-12-8-15-32-29(26)31)17-23(24)30(38)33(19-27(34)35)25(18-28(36)37)22-10-4-3-5-11-22/h3-5,8,10-15,17,20,25H,6-7,9,16,18-19H2,1-2H3,(H2,31,32)(H,36,37).
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]-3-phenylpropanoic acid?
3-[7-[4-[(2-amino-3-pyridinyl)oxy]butyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid has a molecular weight of 530.63 g/mol, XLogP of 4.48, 11 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]-3-phenylpropanoic acid is sourced from PubChem (CID 22905007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).