2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C32H41N5O11 — CID 153375234

IUPAC2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)/C=C/c3ccc(O)c(O)c3)cc2)CN(CC(=O)O)CC1
InChIInChI=1S/C32H41N5O11/c38-26-7-3-23(16-27(26)39)4-8-28(40)33-24-5-1-22(2-6-24)15-25-17-36(20-31(45)46)12-11-34(18-29(41)42)9-10-35(19-30(43)44)13-14-37(25)21-32(47)48/h1-8,16,25,38-39H,9-15,17-21H2,(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b8-4+
InChIKeyYXJXBAYPTKYCKH-XBXARRHUSA-N
MW671.70 g/mol
LogP0.22
Rot. Bonds13

About 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 153375234) has the molecular formula C32H41N5O11 and a molecular weight of 671.70 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID153375234
Molecular FormulaC32H41N5O11
Molecular Weight671.70 g/mol
Exact Mass671.28
IUPAC Name2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)/C=C/c3ccc(O)c(O)c3)cc2)CN(CC(=O)O)CC1
InChIInChI=1S/C32H41N5O11/c38-26-7-3-23(16-27(26)39)4-8-28(40)33-24-5-1-22(2-6-24)15-25-17-36(20-31(45)46)12-11-34(18-29(41)42)9-10-35(19-30(43)44)13-14-37(25)21-32(47)48/h1-8,16,25,38-39H,9-15,17-21H2,(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b8-4+
InChIKeyYXJXBAYPTKYCKH-XBXARRHUSA-N
XLogP0.22
TPSA231.72 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.70
LogP ≤ 50.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142926853
bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
CID 160633198
2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102297961
2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid
CID 126693306
2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142509224
2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166501528
2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167140825
2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 166501513
4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
CID 155464955
2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 4973834
2-[4,10-bis(carboxylatomethyl)-7-(carboxymethyl)-6-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium(3+)
CID 169021424
(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)
CID 71494107

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 153375234) is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)/C=C/c3ccc(O)c(O)c3)cc2)CN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is YXJXBAYPTKYCKH-XBXARRHUSA-N. The full InChI is InChI=1S/C32H41N5O11/c38-26-7-3-23(16-27(26)39)4-8-28(40)33-24-5-1-22(2-6-24)15-25-17-36(20-31(45)46)12-11-34(18-29(41)42)9-10-35(19-30(43)44)13-14-37(25)21-32(47)48/h1-8,16,25,38-39H,9-15,17-21H2,(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b8-4+.
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 671.70 g/mol, XLogP of 0.22, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 153375234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).