2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid

C22H34N4O14 — CID 10628749

IUPAC2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
SMILESCC(=O)OCCN(CCN(CCOC(C)=O)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C22H34N4O14/c1-15(27)39-7-5-23(9-17(29)25(11-19(31)32)12-20(33)34)3-4-24(6-8-40-16(2)28)10-18(30)26(13-21(35)36)14-22(37)38/h3-14H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyGOMXDCQGYLXCIS-UHFFFAOYSA-N
MW578.53 g/mol
LogP-3.29
Rot. Bonds21

About 2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid

2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid (PubChem CID 10628749) has the molecular formula C22H34N4O14 and a molecular weight of 578.53 g/mol. Its IUPAC name is 2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
PubChem CID10628749
Molecular FormulaC22H34N4O14
Molecular Weight578.53 g/mol
Exact Mass578.21
IUPAC Name2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
SMILESCC(=O)OCCN(CCN(CCOC(C)=O)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C22H34N4O14/c1-15(27)39-7-5-23(9-17(29)25(11-19(31)32)12-20(33)34)3-4-24(6-8-40-16(2)28)10-18(30)26(13-21(35)36)14-22(37)38/h3-14H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyGOMXDCQGYLXCIS-UHFFFAOYSA-N
XLogP-3.29
TPSA248.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 5-3.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid (CID 10628749) is 2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid is CC(=O)OCCN(CCN(CCOC(C)=O)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is GOMXDCQGYLXCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O14/c1-15(27)39-7-5-23(9-17(29)25(11-19(31)32)12-20(33)34)3-4-24(6-8-40-16(2)28)10-18(30)26(13-21(35)36)14-22(37)38/h3-14H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 578.53 g/mol, XLogP of -3.29, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 10628749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).