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

C31H64N8O11 — CID 157228326

IUPAC2-[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
SMILESCCC(O)C(CO)N1CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC1.OCC(O)C(CO)N1CCNCCNCCNCC1
InChIInChI=1S/C19H36N4O8.C12H28N4O3/c1-2-18(27)17(12-24)23-9-7-20(11-19(28)29)3-4-21(13-30-15-25)5-6-22(8-10-23)14-31-16-26;17-9-11(12(19)10-18)16-7-5-14-3-1-13-2-4-15-6-8-16/h15-18,24,27H,2-14H2,1H3,(H,28,29);11-15,17-19H,1-10H2
InChIKeyATUTXOOLOCLHSW-UHFFFAOYSA-N
MW724.90 g/mol
LogP-5.53
Rot. Bonds16

About 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

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 (PubChem CID 157228326) has the molecular formula C31H64N8O11 and a molecular weight of 724.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157228326
Molecular FormulaC31H64N8O11
Molecular Weight724.90 g/mol
Exact Mass724.47
IUPAC Name2-[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
SMILESCCC(O)C(CO)N1CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC1.OCC(O)C(CO)N1CCNCCNCCNCC1
InChIInChI=1S/C19H36N4O8.C12H28N4O3/c1-2-18(27)17(12-24)23-9-7-20(11-19(28)29)3-4-21(13-30-15-25)5-6-22(8-10-23)14-31-16-26;17-9-11(12(19)10-18)16-7-5-14-3-1-13-2-4-15-6-8-16/h15-18,24,27H,2-14H2,1H3,(H,28,29);11-15,17-19H,1-10H2
InChIKeyATUTXOOLOCLHSW-UHFFFAOYSA-N
XLogP-5.53
TPSA243.34 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 5-5.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 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-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162694230
2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 73416192
CID 172786607
CID 172786607
bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157203451
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
(2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride
CID 175675084
(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride
CID 169490742
7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
CID 171935508
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
CID 162501106
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
CID 172528167

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)C(CO)N1CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC1.OCC(O)C(CO)N1CCNCCNCCNCC1.
What is the InChIKey of 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?
The InChIKey is ATUTXOOLOCLHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O8.C12H28N4O3/c1-2-18(27)17(12-24)23-9-7-20(11-19(28)29)3-4-21(13-30-15-25)5-6-22(8-10-23)14-31-16-26;17-9-11(12(19)10-18)16-7-5-14-3-1-13-2-4-15-6-8-16/h15-18,24,27H,2-14H2,1H3,(H,28,29);11-15,17-19H,1-10H2.
What are the key properties of 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?
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 has a molecular weight of 724.90 g/mol, XLogP of -5.53, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157228326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).