2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

C35H61N7O21 — CID 22895238

IUPAC2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
SMILESCOCCOCC(=O)NCCN(CCNC(=O)N(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C35H61N7O21/c1-58-14-15-63-26-27(43)36-2-4-40(35(57)42(25-33(54)55)9-13-62-19-17-60-11-7-39(22-30(48)49)23-31(50)51)5-3-37-34(56)41(24-32(52)53)8-12-61-18-16-59-10-6-38(20-28(44)45)21-29(46)47/h2-26H2,1H3,(H,36,43)(H,37,56)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyUUYDEODDLJOANX-UHFFFAOYSA-N
MW915.90 g/mol
LogP-4.32
Rot. Bonds41

About 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 22895238) has the molecular formula C35H61N7O21 and a molecular weight of 915.90 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID22895238
Molecular FormulaC35H61N7O21
Molecular Weight915.90 g/mol
Exact Mass915.39
IUPAC Name2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
SMILESCOCCOCC(=O)NCCN(CCNC(=O)N(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C35H61N7O21/c1-58-14-15-63-26-27(43)36-2-4-40(35(57)42(25-33(54)55)9-13-62-19-17-60-11-7-39(22-30(48)49)23-31(50)51)5-3-37-34(56)41(24-32(52)53)8-12-61-18-16-59-10-6-38(20-28(44)45)21-29(46)47/h2-26H2,1H3,(H,36,43)(H,37,56)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyUUYDEODDLJOANX-UHFFFAOYSA-N
XLogP-4.32
TPSA370.65 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.90
LogP ≤ 5-4.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid (CID 22895238) is 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid is COCCOCC(=O)NCCN(CCNC(=O)N(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is UUYDEODDLJOANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N7O21/c1-58-14-15-63-26-27(43)36-2-4-40(35(57)42(25-33(54)55)9-13-62-19-17-60-11-7-39(22-30(48)49)23-31(50)51)5-3-37-34(56)41(24-32(52)53)8-12-61-18-16-59-10-6-38(20-28(44)45)21-29(46)47/h2-26H2,1H3,(H,36,43)(H,37,56)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55).
What are the key properties of 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 915.90 g/mol, XLogP of -4.32, 41 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)carbamoyl]-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]amino]ethylcarbamoyl-(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 22895238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).