4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid

C29H34N2O8 — CID 87877367

IUPAC4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid
SMILESO=C(O)c1ccc(N(CC2CO2)CC2CO2)cc1CCCc1cc(N(CC2CO2)CC2CO2)ccc1C(=O)O
InChIInChI=1S/C29H34N2O8/c32-28(33)26-6-4-20(30(10-22-14-36-22)11-23-15-37-23)8-18(26)2-1-3-19-9-21(5-7-27(19)29(34)35)31(12-24-16-38-24)13-25-17-39-25/h4-9,22-25H,1-3,10-17H2,(H,32,33)(H,34,35)
InChIKeyRVHYAZQAQIWUDD-UHFFFAOYSA-N
MW538.60 g/mol
LogP2.47
Rot. Bonds16

About 4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid

4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid (PubChem CID 87877367) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid
PubChem CID87877367
Molecular FormulaC29H34N2O8
Molecular Weight538.60 g/mol
Exact Mass538.23
IUPAC Name4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid
SMILESO=C(O)c1ccc(N(CC2CO2)CC2CO2)cc1CCCc1cc(N(CC2CO2)CC2CO2)ccc1C(=O)O
InChIInChI=1S/C29H34N2O8/c32-28(33)26-6-4-20(30(10-22-14-36-22)11-23-15-37-23)8-18(26)2-1-3-19-9-21(5-7-27(19)29(34)35)31(12-24-16-38-24)13-25-17-39-25/h4-9,22-25H,1-3,10-17H2,(H,32,33)(H,34,35)
InChIKeyRVHYAZQAQIWUDD-UHFFFAOYSA-N
XLogP2.47
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid?
The IUPAC name of 4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid (CID 87877367) is 4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid.
What is the SMILES notation for 4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid?
The canonical SMILES for 4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid is O=C(O)c1ccc(N(CC2CO2)CC2CO2)cc1CCCc1cc(N(CC2CO2)CC2CO2)ccc1C(=O)O.
What is the InChIKey of 4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid?
The InChIKey is RVHYAZQAQIWUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O8/c32-28(33)26-6-4-20(30(10-22-14-36-22)11-23-15-37-23)8-18(26)2-1-3-19-9-21(5-7-27(19)29(34)35)31(12-24-16-38-24)13-25-17-39-25/h4-9,22-25H,1-3,10-17H2,(H,32,33)(H,34,35).
What are the key properties of 4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid?
4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid has a molecular weight of 538.60 g/mol, XLogP of 2.47, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid is sourced from PubChem (CID 87877367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).