2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid

C17H26N4O7 — CID 134129082

IUPAC2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid
SMILESC[C@@H](O)CN1/C=C\N(CC(=O)O)/C=C/N(CC(=O)O)CCN(CC(=O)O)/C=C\1
InChIInChI=1S/C17H26N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h2-6,8,14,22H,7,9-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b4-2-,5-3-,8-6+/t14-/m1/s1
InChIKeyAZGVTEFHQMIZEN-KEOVPILASA-N
MW398.42 g/mol
LogP-0.74
Rot. Bonds8

About 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid

2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid (PubChem CID 134129082) has the molecular formula C17H26N4O7 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid
PubChem CID134129082
Molecular FormulaC17H26N4O7
Molecular Weight398.42 g/mol
Exact Mass398.18
IUPAC Name2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid
SMILESC[C@@H](O)CN1/C=C\N(CC(=O)O)/C=C/N(CC(=O)O)CCN(CC(=O)O)/C=C\1
InChIInChI=1S/C17H26N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h2-6,8,14,22H,7,9-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b4-2-,5-3-,8-6+/t14-/m1/s1
InChIKeyAZGVTEFHQMIZEN-KEOVPILASA-N
XLogP-0.74
TPSA145.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid?
The IUPAC name of 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid (CID 134129082) is 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid.
What is the SMILES notation for 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid?
The canonical SMILES for 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid is C[C@@H](O)CN1/C=C\N(CC(=O)O)/C=C/N(CC(=O)O)CCN(CC(=O)O)/C=C\1.
What is the InChIKey of 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid?
The InChIKey is AZGVTEFHQMIZEN-KEOVPILASA-N. The full InChI is InChI=1S/C17H26N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h2-6,8,14,22H,7,9-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b4-2-,5-3-,8-6+/t14-/m1/s1.
What are the key properties of 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid?
2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid has a molecular weight of 398.42 g/mol, XLogP of -0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid is sourced from PubChem (CID 134129082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).