3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C28H49N3O10S — CID 67032361

IUPAC3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCN(CCOc1cc(CO)nc(CO)c1)CC(C)(C)SCC(=O)CNCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C28H49N3O10S/c1-28(2,22-31(3)6-9-41-26-16-23(19-32)30-24(17-26)20-33)42-21-25(34)18-29-5-8-38-11-13-40-15-14-39-12-10-37-7-4-27(35)36/h16-17,29,32-33H,4-15,18-22H2,1-3H3,(H,35,36)
InChIKeyBKICJWZBOLEVIL-UHFFFAOYSA-N
MW619.78 g/mol
LogP0.59
Rot. Bonds28

About 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 67032361) has the molecular formula C28H49N3O10S and a molecular weight of 619.78 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID67032361
Molecular FormulaC28H49N3O10S
Molecular Weight619.78 g/mol
Exact Mass619.31
IUPAC Name3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCN(CCOc1cc(CO)nc(CO)c1)CC(C)(C)SCC(=O)CNCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C28H49N3O10S/c1-28(2,22-31(3)6-9-41-26-16-23(19-32)30-24(17-26)20-33)42-21-25(34)18-29-5-8-38-11-13-40-15-14-39-12-10-37-7-4-27(35)36/h16-17,29,32-33H,4-15,18-22H2,1-3H3,(H,35,36)
InChIKeyBKICJWZBOLEVIL-UHFFFAOYSA-N
XLogP0.59
TPSA169.14 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 67032361) is 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CN(CCOc1cc(CO)nc(CO)c1)CC(C)(C)SCC(=O)CNCCOCCOCCOCCOCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is BKICJWZBOLEVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O10S/c1-28(2,22-31(3)6-9-41-26-16-23(19-32)30-24(17-26)20-33)42-21-25(34)18-29-5-8-38-11-13-40-15-14-39-12-10-37-7-4-27(35)36/h16-17,29,32-33H,4-15,18-22H2,1-3H3,(H,35,36).
What are the key properties of 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 619.78 g/mol, XLogP of 0.59, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[[3-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-2-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 67032361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).