2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C22H40N4O12 — CID 91606961

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H40N4O12/c27-14-15-19(34)20(35)21(36)22(38-15)37-10-9-23-1-3-24(11-16(28)29)5-7-26(13-18(32)33)8-6-25(4-2-23)12-17(30)31/h15,19-22,27,34-36H,1-14H2,(H,28,29)(H,30,31)(H,32,33)/t15-,19+,20+,21-,22-/m1/s1
InChIKeyXGAYMQODWIHPCI-MPRQEMDOSA-N
MW552.58 g/mol
LogP-4.72
Rot. Bonds11

About 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 91606961) has the molecular formula C22H40N4O12 and a molecular weight of 552.58 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID91606961
Molecular FormulaC22H40N4O12
Molecular Weight552.58 g/mol
Exact Mass552.26
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H40N4O12/c27-14-15-19(34)20(35)21(36)22(38-15)37-10-9-23-1-3-24(11-16(28)29)5-7-26(13-18(32)33)8-6-25(4-2-23)12-17(30)31/h15,19-22,27,34-36H,1-14H2,(H,28,29)(H,30,31)(H,32,33)/t15-,19+,20+,21-,22-/m1/s1
InChIKeyXGAYMQODWIHPCI-MPRQEMDOSA-N
XLogP-4.72
TPSA224.24 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 5-4.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-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-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90834939
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol
CID 10881296
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 118348546
4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 54212773
2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(3S,4R,5S,6S)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;hydroiodide
CID 174743450
4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 125493964
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 91606961) is 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is XGAYMQODWIHPCI-MPRQEMDOSA-N. The full InChI is InChI=1S/C22H40N4O12/c27-14-15-19(34)20(35)21(36)22(38-15)37-10-9-23-1-3-24(11-16(28)29)5-7-26(13-18(32)33)8-6-25(4-2-23)12-17(30)31/h15,19-22,27,34-36H,1-14H2,(H,28,29)(H,30,31)(H,32,33)/t15-,19+,20+,21-,22-/m1/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 552.58 g/mol, XLogP of -4.72, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 91606961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).