2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C16H30N4O5 — CID 58076527

IUPAC2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)CN(C=O)CN1CCN(COC=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H30N4O5/c1-15(2)9-20(12-21)11-18-5-3-17(10-16(23)24)4-7-19(8-6-18)13-25-14-22/h12,14-15H,3-11,13H2,1-2H3,(H,23,24)
InChIKeyBTSHBNXOZBKYCU-UHFFFAOYSA-N
MW358.44 g/mol
LogP-0.81
Rot. Bonds10

About 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 58076527) has the molecular formula C16H30N4O5 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID58076527
Molecular FormulaC16H30N4O5
Molecular Weight358.44 g/mol
Exact Mass358.22
IUPAC Name2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)CN(C=O)CN1CCN(COC=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H30N4O5/c1-15(2)9-20(12-21)11-18-5-3-17(10-16(23)24)4-7-19(8-6-18)13-25-14-22/h12,14-15H,3-11,13H2,1-2H3,(H,23,24)
InChIKeyBTSHBNXOZBKYCU-UHFFFAOYSA-N
XLogP-0.81
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162694230
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine
CID 159172454
2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
CID 172528167
2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
CID 162501106
5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
CID 170193516
2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 164739015
2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157395207
2-[4-(1,3-dihydroxypentan-2-yl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol
CID 157228326
2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90886776

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 58076527) is 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid is CC(C)CN(C=O)CN1CCN(COC=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is BTSHBNXOZBKYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O5/c1-15(2)9-20(12-21)11-18-5-3-17(10-16(23)24)4-7-19(8-6-18)13-25-14-22/h12,14-15H,3-11,13H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 358.44 g/mol, XLogP of -0.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 58076527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).