methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride

C16H32ClN5O4 — CID 70695833

IUPACmethyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)CNC(=O)CN1CCCNCCCNCCC1.Cl
InChIInChI=1S/C16H31N5O4.ClH/c1-25-16(24)12-20-14(22)11-19-15(23)13-21-9-3-7-17-5-2-6-18-8-4-10-21;/h17-18H,2-13H2,1H3,(H,19,23)(H,20,22);1H
InChIKeyVUUNGPBAMPXKDX-UHFFFAOYSA-N
MW393.92 g/mol
LogP-1.52
Rot. Bonds6

About methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride

methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride (PubChem CID 70695833) has the molecular formula C16H32ClN5O4 and a molecular weight of 393.92 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride
PubChem CID70695833
Molecular FormulaC16H32ClN5O4
Molecular Weight393.92 g/mol
Exact Mass393.21
IUPAC Namemethyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)CNC(=O)CN1CCCNCCCNCCC1.Cl
InChIInChI=1S/C16H31N5O4.ClH/c1-25-16(24)12-20-14(22)11-19-15(23)13-21-9-3-7-17-5-2-6-18-8-4-10-21;/h17-18H,2-13H2,1H3,(H,19,23)(H,20,22);1H
InChIKeyVUUNGPBAMPXKDX-UHFFFAOYSA-N
XLogP-1.52
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride (CID 70695833) is methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride is COC(=O)CNC(=O)CNC(=O)CN1CCCNCCCNCCC1.Cl.
What is the InChIKey of methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride?
The InChIKey is VUUNGPBAMPXKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O4.ClH/c1-25-16(24)12-20-14(22)11-19-15(23)13-21-9-3-7-17-5-2-6-18-8-4-10-21;/h17-18H,2-13H2,1H3,(H,19,23)(H,20,22);1H.
What are the key properties of methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride?
methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of -1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride is sourced from PubChem (CID 70695833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).