2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid

C32H59N7O10 — CID 20659055

IUPAC2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid
SMILESC=CC(=O)NCCCCCCNOCCN(CCOO)CCN(CCN(CC(=O)O)CC(=O)NCCCCCCNC(=O)C=C)CC(=O)O
InChIInChI=1S/C32H59N7O10/c1-3-28(40)33-13-9-5-6-11-15-35-30(42)25-39(27-32(45)46)20-19-38(26-31(43)44)18-17-37(22-24-49-47)21-23-48-36-16-12-8-7-10-14-34-29(41)4-2/h3-4,36,47H,1-2,5-27H2,(H,33,40)(H,34,41)(H,35,42)(H,43,44)(H,45,46)
InChIKeyGCPYOCOCAQRXBZ-UHFFFAOYSA-N
MW701.86 g/mol
LogP-0.09
Rot. Bonds35

About 2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid (PubChem CID 20659055) has the molecular formula C32H59N7O10 and a molecular weight of 701.86 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid
PubChem CID20659055
Molecular FormulaC32H59N7O10
Molecular Weight701.86 g/mol
Exact Mass701.43
IUPAC Name2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid
SMILESC=CC(=O)NCCCCCCNOCCN(CCOO)CCN(CCN(CC(=O)O)CC(=O)NCCCCCCNC(=O)C=C)CC(=O)O
InChIInChI=1S/C32H59N7O10/c1-3-28(40)33-13-9-5-6-11-15-35-30(42)25-39(27-32(45)46)20-19-38(26-31(43)44)18-17-37(22-24-49-47)21-23-48-36-16-12-8-7-10-14-34-29(41)4-2/h3-4,36,47H,1-2,5-27H2,(H,33,40)(H,34,41)(H,35,42)(H,43,44)(H,45,46)
InChIKeyGCPYOCOCAQRXBZ-UHFFFAOYSA-N
XLogP-0.09
TPSA222.34 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.86
LogP ≤ 5-0.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid (CID 20659055) is 2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid is C=CC(=O)NCCCCCCNOCCN(CCOO)CCN(CCN(CC(=O)O)CC(=O)NCCCCCCNC(=O)C=C)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid?
The InChIKey is GCPYOCOCAQRXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N7O10/c1-3-28(40)33-13-9-5-6-11-15-35-30(42)25-39(27-32(45)46)20-19-38(26-31(43)44)18-17-37(22-24-49-47)21-23-48-36-16-12-8-7-10-14-34-29(41)4-2/h3-4,36,47H,1-2,5-27H2,(H,33,40)(H,34,41)(H,35,42)(H,43,44)(H,45,46).
What are the key properties of 2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid has a molecular weight of 701.86 g/mol, XLogP of -0.09, 35 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-oxo-2-[6-(prop-2-enoylamino)hexylamino]ethyl]amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 20659055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).