2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C20H34F3N5O9S — CID 169439303

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCS)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H33N5O7S.C2HF3O2/c24-15(19-1-10-31)11-20-2-4-21(12-16(25)26)6-8-23(14-18(29)30)9-7-22(5-3-20)13-17(27)28;3-2(4,5)1(6)7/h31H,1-14H2,(H,19,24)(H,25,26)(H,27,28)(H,29,30);(H,6,7)
InChIKeyNNPZENIUTPTIIN-UHFFFAOYSA-N
MW577.58 g/mol
LogP-1.86
Rot. Bonds10

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 169439303) has the molecular formula C20H34F3N5O9S and a molecular weight of 577.58 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID169439303
Molecular FormulaC20H34F3N5O9S
Molecular Weight577.58 g/mol
Exact Mass577.20
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCS)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H33N5O7S.C2HF3O2/c24-15(19-1-10-31)11-20-2-4-21(12-16(25)26)6-8-23(14-18(29)30)9-7-22(5-3-20)13-17(27)28;3-2(4,5)1(6)7/h31H,1-14H2,(H,19,24)(H,25,26)(H,27,28)(H,29,30);(H,6,7)
InChIKeyNNPZENIUTPTIIN-UHFFFAOYSA-N
XLogP-1.86
TPSA191.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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H-Gly-Gly-Gly-Gly-Gly-Gly-OH.TFA
CID 20523592
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CID 21268877
2-[[2-[(2-Aminoacetyl)amino]acetyl]-(2-sulfanylethyl)amino]acetic acid
CID 90727636
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CID 168437020
DOTA-C2-NH2(TFA salt)
CID 177925512
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CID 11466616
N-(Sulfanylacetyl)glycylglycylglycylglycine
CID 71338077
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;N-(2-sulfanylethyl)acetamide
CID 88442743
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl-(3-sulfanylpropanoyl)amino]ethylamino]-2-oxoethyl]amino]acetic acid
CID 89448378
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
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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 169439303) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCS)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NNPZENIUTPTIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7S.C2HF3O2/c24-15(19-1-10-31)11-20-2-4-21(12-16(25)26)6-8-23(14-18(29)30)9-7-22(5-3-20)13-17(27)28;3-2(4,5)1(6)7/h31H,1-14H2,(H,19,24)(H,25,26)(H,27,28)(H,29,30);(H,6,7).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 577.58 g/mol, XLogP of -1.86, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169439303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).