2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C33H39I3N5O11-3 — CID 58232749

IUPAC2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CCCNC(=O)Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)C(=O)O)CCN(CC(=O)[O-])CC1
InChIInChI=1S/C33H42I3N5O11/c34-23-17-22(3-4-27(23)42)52-32-24(35)14-21(15-25(32)36)16-28(43)37-5-1-2-26(33(50)51)41-12-10-39(19-30(46)47)8-6-38(18-29(44)45)7-9-40(11-13-41)20-31(48)49/h3-4,14-15,17,26,42H,1-2,5-13,16,18-20H2,(H,37,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-3
InChIKeyJFHUWDXDUPBDGT-UHFFFAOYSA-K
MW1062.41 g/mol
LogP-1.64
Rot. Bonds16

About 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 58232749) has the molecular formula C33H39I3N5O11-3 and a molecular weight of 1062.41 g/mol. Its IUPAC name is 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Name2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID58232749
Molecular FormulaC33H39I3N5O11-3
Molecular Weight1062.41 g/mol
Exact Mass1061.98
IUPAC Name2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CCCNC(=O)Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)C(=O)O)CCN(CC(=O)[O-])CC1
InChIInChI=1S/C33H42I3N5O11/c34-23-17-22(3-4-27(23)42)52-32-24(35)14-21(15-25(32)36)16-28(43)37-5-1-2-26(33(50)51)41-12-10-39(19-30(46)47)8-6-38(18-29(44)45)7-9-40(11-13-41)20-31(48)49/h3-4,14-15,17,26,42H,1-2,5-13,16,18-20H2,(H,37,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-3
InChIKeyJFHUWDXDUPBDGT-UHFFFAOYSA-K
XLogP-1.64
TPSA229.21 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.41
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18961443
2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium
CID 162243541
5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 58232709
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 166761773
5-[6-[[2-[2-[6-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 20719620
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
(2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 174307450
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505
2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 174172195
2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid
CID 22908655
2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
CID 18415126
2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)
CID 174216464

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 58232749) is 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is O=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CCCNC(=O)Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)C(=O)O)CCN(CC(=O)[O-])CC1.
What is the InChIKey of 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is JFHUWDXDUPBDGT-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H42I3N5O11/c34-23-17-22(3-4-27(23)42)52-32-24(35)14-21(15-25(32)36)16-28(43)37-5-1-2-26(33(50)51)41-12-10-39(19-30(46)47)8-6-38(18-29(44)45)7-9-40(11-13-41)20-31(48)49/h3-4,14-15,17,26,42H,1-2,5-13,16,18-20H2,(H,37,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-3.
What are the key properties of 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1062.41 g/mol, XLogP of -1.64, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1-carboxy-4-[[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]amino]butyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 58232749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).