2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid

C17H25N3O8 — CID 67194777

IUPAC2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C17H25N3O8/c21-13-5-6-14(22)20(13)9-3-8-18-7-2-1-4-12(17(27)28)19(10-15(23)24)11-16(25)26/h5-6,12,18H,1-4,7-11H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyPUGPREZBBUXSIT-UHFFFAOYSA-N
MW399.40 g/mol
LogP-1.01
Rot. Bonds15

About 2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid (PubChem CID 67194777) has the molecular formula C17H25N3O8 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid
PubChem CID67194777
Molecular FormulaC17H25N3O8
Molecular Weight399.40 g/mol
Exact Mass399.16
IUPAC Name2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C17H25N3O8/c21-13-5-6-14(22)20(13)9-3-8-18-7-2-1-4-12(17(27)28)19(10-15(23)24)11-16(25)26/h5-6,12,18H,1-4,7-11H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyPUGPREZBBUXSIT-UHFFFAOYSA-N
XLogP-1.01
TPSA164.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid (CID 67194777) is 2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid is O=C(O)CN(CC(=O)O)C(CCCCNCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid?
The InChIKey is PUGPREZBBUXSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O8/c21-13-5-6-14(22)20(13)9-3-8-18-7-2-1-4-12(17(27)28)19(10-15(23)24)11-16(25)26/h5-6,12,18H,1-4,7-11H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid has a molecular weight of 399.40 g/mol, XLogP of -1.01, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid is sourced from PubChem (CID 67194777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).