3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid

C26H29N5O8 — CID 173254561

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(N2CCN(CC(=O)NC(CC(=O)O)c3ccc4c(c3)OCO4)C(=O)C2)cc1
InChIInChI=1S/C26H29N5O8/c1-2-37-26(36)29-25(27)16-3-6-18(7-4-16)30-9-10-31(23(33)14-30)13-22(32)28-19(12-24(34)35)17-5-8-20-21(11-17)39-15-38-20/h3-8,11,19H,2,9-10,12-15H2,1H3,(H,28,32)(H,34,35)(H2,27,29,36)
InChIKeyOYDOCNVFBNFFIB-UHFFFAOYSA-N
MW539.55 g/mol
LogP1.47
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid (PubChem CID 173254561) has the molecular formula C26H29N5O8 and a molecular weight of 539.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
PubChem CID173254561
Molecular FormulaC26H29N5O8
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(N2CCN(CC(=O)NC(CC(=O)O)c3ccc4c(c3)OCO4)C(=O)C2)cc1
InChIInChI=1S/C26H29N5O8/c1-2-37-26(36)29-25(27)16-3-6-18(7-4-16)30-9-10-31(23(33)14-30)13-22(32)28-19(12-24(34)35)17-5-8-20-21(11-17)39-15-38-20/h3-8,11,19H,2,9-10,12-15H2,1H3,(H,28,32)(H,34,35)(H2,27,29,36)
InChIKeyOYDOCNVFBNFFIB-UHFFFAOYSA-N
XLogP1.47
TPSA170.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid (CID 173254561) is 3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid is [H]/N=C(\NC(=O)OCC)c1ccc(N2CCN(CC(=O)NC(CC(=O)O)c3ccc4c(c3)OCO4)C(=O)C2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is OYDOCNVFBNFFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O8/c1-2-37-26(36)29-25(27)16-3-6-18(7-4-16)30-9-10-31(23(33)14-30)13-22(32)28-19(12-24(34)35)17-5-8-20-21(11-17)39-15-38-20/h3-8,11,19H,2,9-10,12-15H2,1H3,(H,28,32)(H,34,35)(H2,27,29,36).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 539.55 g/mol, XLogP of 1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 173254561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).