2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid

C27H47N7O14S — CID 123472966

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN(CCCS)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C27H47N7O14S/c35-20(12-31(14-22(37)38)7-9-33(16-24(41)42)17-25(43)44)28-2-5-30(4-1-11-49)6-3-29-21(36)13-32(15-23(39)40)8-10-34(18-26(45)46)19-27(47)48/h49H,1-19H2,(H,28,35)(H,29,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyVTEVCIAGBJMRRM-UHFFFAOYSA-N
MW725.77 g/mol
LogP-4.44
Rot. Bonds31

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 123472966) has the molecular formula C27H47N7O14S and a molecular weight of 725.77 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid
PubChem CID123472966
Molecular FormulaC27H47N7O14S
Molecular Weight725.77 g/mol
Exact Mass725.29
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN(CCCS)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C27H47N7O14S/c35-20(12-31(14-22(37)38)7-9-33(16-24(41)42)17-25(43)44)28-2-5-30(4-1-11-49)6-3-29-21(36)13-32(15-23(39)40)8-10-34(18-26(45)46)19-27(47)48/h49H,1-19H2,(H,28,35)(H,29,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyVTEVCIAGBJMRRM-UHFFFAOYSA-N
XLogP-4.44
TPSA298.20 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.77
LogP ≤ 5-4.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid (CID 123472966) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN(CCCS)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is VTEVCIAGBJMRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N7O14S/c35-20(12-31(14-22(37)38)7-9-33(16-24(41)42)17-25(43)44)28-2-5-30(4-1-11-49)6-3-29-21(36)13-32(15-23(39)40)8-10-34(18-26(45)46)19-27(47)48/h49H,1-19H2,(H,28,35)(H,29,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 725.77 g/mol, XLogP of -4.44, 31 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 123472966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).