2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C30H44F4N4O10 — CID 170553625

IUPAC2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOC(=O)C(Cc1ccc(OCC(F)(F)C(F)F)cc1)N1CCN(CC(=O)O)CCN([C@@H](CO)C(=O)OC)CCN(CC(=O)O)CC1
InChIInChI=1S/C30H44F4N4O10/c1-3-47-28(45)23(16-21-4-6-22(7-5-21)48-20-30(33,34)29(31)32)37-12-8-35(17-25(40)41)10-14-38(24(19-39)27(44)46-2)15-11-36(9-13-37)18-26(42)43/h4-7,23-24,29,39H,3,8-20H2,1-2H3,(H,40,41)(H,42,43)/t23?,24-/m0/s1
InChIKeyUQUVDSNBZNBDRL-CGAIIQECSA-N
MW696.69 g/mol
LogP0.36
Rot. Bonds16

About 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170553625) has the molecular formula C30H44F4N4O10 and a molecular weight of 696.69 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170553625
Molecular FormulaC30H44F4N4O10
Molecular Weight696.69 g/mol
Exact Mass696.30
IUPAC Name2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOC(=O)C(Cc1ccc(OCC(F)(F)C(F)F)cc1)N1CCN(CC(=O)O)CCN([C@@H](CO)C(=O)OC)CCN(CC(=O)O)CC1
InChIInChI=1S/C30H44F4N4O10/c1-3-47-28(45)23(16-21-4-6-22(7-5-21)48-20-30(33,34)29(31)32)37-12-8-35(17-25(40)41)10-14-38(24(19-39)27(44)46-2)15-11-36(9-13-37)18-26(42)43/h4-7,23-24,29,39H,3,8-20H2,1-2H3,(H,40,41)(H,42,43)/t23?,24-/m0/s1
InChIKeyUQUVDSNBZNBDRL-CGAIIQECSA-N
XLogP0.36
TPSA169.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.69
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid
CID 171065576
2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate
CID 171065645
2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 165174725
3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 174275582
2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 174172196
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid
CID 174273259
ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate
CID 175481523
3-[4-(2-ethoxyethoxy)phenyl]-2-[7-(1-methoxy-1-oxobutan-2-yl)-4-(2-methoxy-2-oxoethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 171065606
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium
CID 170648024
(2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 175792986
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170553625) is 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCOC(=O)C(Cc1ccc(OCC(F)(F)C(F)F)cc1)N1CCN(CC(=O)O)CCN([C@@H](CO)C(=O)OC)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is UQUVDSNBZNBDRL-CGAIIQECSA-N. The full InChI is InChI=1S/C30H44F4N4O10/c1-3-47-28(45)23(16-21-4-6-22(7-5-21)48-20-30(33,34)29(31)32)37-12-8-35(17-25(40)41)10-14-38(24(19-39)27(44)46-2)15-11-36(9-13-37)18-26(42)43/h4-7,23-24,29,39H,3,8-20H2,1-2H3,(H,40,41)(H,42,43)/t23?,24-/m0/s1.
What are the key properties of 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 696.69 g/mol, XLogP of 0.36, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170553625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).