3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide

C23H37N9O8 — CID 165430098

IUPAC3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide
SMILES[N-]=[N+]=NCc1ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)CNC(=O)CN)cn1
InChIInChI=1S/C23H37N9O8/c24-13-21(34)28-17-23(36)29-16-22(35)26-4-6-38-8-10-40-12-11-39-9-7-37-5-3-20(33)31-19-2-1-18(27-14-19)15-30-32-25/h1-2,14H,3-13,15-17,24H2,(H,26,35)(H,28,34)(H,29,36)(H,31,33)
InChIKeyXEDFAGXGOHSZMV-UHFFFAOYSA-N
MW567.60 g/mol
LogP-1.41
Rot. Bonds23

About 3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide

3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide (PubChem CID 165430098) has the molecular formula C23H37N9O8 and a molecular weight of 567.60 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide
PubChem CID165430098
Molecular FormulaC23H37N9O8
Molecular Weight567.60 g/mol
Exact Mass567.28
IUPAC Name3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide
SMILES[N-]=[N+]=NCc1ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)CNC(=O)CN)cn1
InChIInChI=1S/C23H37N9O8/c24-13-21(34)28-17-23(36)29-16-22(35)26-4-6-38-8-10-40-12-11-39-9-7-37-5-3-20(33)31-19-2-1-18(27-14-19)15-30-32-25/h1-2,14H,3-13,15-17,24H2,(H,26,35)(H,28,34)(H,29,36)(H,31,33)
InChIKeyXEDFAGXGOHSZMV-UHFFFAOYSA-N
XLogP-1.41
TPSA240.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide?
The IUPAC name of 3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide (CID 165430098) is 3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide.
What is the SMILES notation for 3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide?
The canonical SMILES for 3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide is [N-]=[N+]=NCc1ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)CNC(=O)CN)cn1.
What is the InChIKey of 3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide?
The InChIKey is XEDFAGXGOHSZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N9O8/c24-13-21(34)28-17-23(36)29-16-22(35)26-4-6-38-8-10-40-12-11-39-9-7-37-5-3-20(33)31-19-2-1-18(27-14-19)15-30-32-25/h1-2,14H,3-13,15-17,24H2,(H,26,35)(H,28,34)(H,29,36)(H,31,33).
What are the key properties of 3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide?
3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide has a molecular weight of 567.60 g/mol, XLogP of -1.41, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(azidomethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 165430098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).