2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

C19H30N4O7 — CID 177221302

IUPAC2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESC=C(NC(=O)CC1CN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O)C1CC1
InChIInChI=1S/C19H30N4O7/c1-13(14-2-3-14)20-16(24)8-15-9-22(11-18(27)28)5-4-21(10-17(25)26)6-7-23(15)12-19(29)30/h14-15H,1-12H2,(H,20,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeySRIXWVHVOOBLPA-UHFFFAOYSA-N
MW426.47 g/mol
LogP-1.04
Rot. Bonds10

About 2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 177221302) has the molecular formula C19H30N4O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID177221302
Molecular FormulaC19H30N4O7
Molecular Weight426.47 g/mol
Exact Mass426.21
IUPAC Name2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESC=C(NC(=O)CC1CN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O)C1CC1
InChIInChI=1S/C19H30N4O7/c1-13(14-2-3-14)20-16(24)8-15-9-22(11-18(27)28)5-4-21(10-17(25)26)6-7-23(15)12-19(29)30/h14-15H,1-12H2,(H,20,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeySRIXWVHVOOBLPA-UHFFFAOYSA-N
XLogP-1.04
TPSA150.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 177221302) is 2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is C=C(NC(=O)CC1CN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O)C1CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is SRIXWVHVOOBLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O7/c1-13(14-2-3-14)20-16(24)8-15-9-22(11-18(27)28)5-4-21(10-17(25)26)6-7-23(15)12-19(29)30/h14-15H,1-12H2,(H,20,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 426.47 g/mol, XLogP of -1.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-5-[2-(1-cyclopropylethenylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 177221302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).