2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid

C21H29N3O5 — CID 67706202

IUPAC2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1CC(=O)Nc2ccc(OCCC3CCNCC3)cc2C1=O
InChIInChI=1S/C21H29N3O5/c1-3-21(2,20(27)28)24-13-18(25)23-17-5-4-15(12-16(17)19(24)26)29-11-8-14-6-9-22-10-7-14/h4-5,12,14,22H,3,6-11,13H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyMHBODXVMLQQHJN-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.10
Rot. Bonds7

About 2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid

2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid (PubChem CID 67706202) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid
PubChem CID67706202
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1CC(=O)Nc2ccc(OCCC3CCNCC3)cc2C1=O
InChIInChI=1S/C21H29N3O5/c1-3-21(2,20(27)28)24-13-18(25)23-17-5-4-15(12-16(17)19(24)26)29-11-8-14-6-9-22-10-7-14/h4-5,12,14,22H,3,6-11,13H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyMHBODXVMLQQHJN-UHFFFAOYSA-N
XLogP2.10
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid?
The IUPAC name of 2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid (CID 67706202) is 2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid?
The canonical SMILES for 2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid is CCC(C)(C(=O)O)N1CC(=O)Nc2ccc(OCCC3CCNCC3)cc2C1=O.
What is the InChIKey of 2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid?
The InChIKey is MHBODXVMLQQHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-3-21(2,20(27)28)24-13-18(25)23-17-5-4-15(12-16(17)19(24)26)29-11-8-14-6-9-22-10-7-14/h4-5,12,14,22H,3,6-11,13H2,1-2H3,(H,23,25)(H,27,28).
What are the key properties of 2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid?
2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid has a molecular weight of 403.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-7-(2-piperidin-4-ylethoxy)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-methylbutanoic acid is sourced from PubChem (CID 67706202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).