2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid

C39H65IN6O13 — CID 155243894

IUPAC2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
SMILESCC(=O)CCC(C(=O)O)N1CCN(CC(O)O)CCN(C(CCC(=O)NCCOCCOCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)CCN(CC(O)O)CC1
InChIInChI=1S/C39H65IN6O13/c1-29(47)5-10-32(38(54)55)45-19-15-43(27-36(50)51)17-21-46(22-18-44(16-20-45)28-37(52)53)33(39(56)57)11-12-35(49)42-14-24-59-26-25-58-23-13-41-34(48)4-2-3-30-6-8-31(40)9-7-30/h6-9,32-33,36-37,50-53H,2-5,10-28H2,1H3,(H,41,48)(H,42,49)(H,54,55)(H,56,57)
InChIKeyOIQBKAZVZQBUEK-UHFFFAOYSA-N
MW952.88 g/mol
LogP-1.22
Rot. Bonds27

About 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid

2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid (PubChem CID 155243894) has the molecular formula C39H65IN6O13 and a molecular weight of 952.88 g/mol. Its IUPAC name is 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid.

Molecular Properties

Compound Name2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
PubChem CID155243894
Molecular FormulaC39H65IN6O13
Molecular Weight952.88 g/mol
Exact Mass952.37
IUPAC Name2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
SMILESCC(=O)CCC(C(=O)O)N1CCN(CC(O)O)CCN(C(CCC(=O)NCCOCCOCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)CCN(CC(O)O)CC1
InChIInChI=1S/C39H65IN6O13/c1-29(47)5-10-32(38(54)55)45-19-15-43(27-36(50)51)17-21-46(22-18-44(16-20-45)28-37(52)53)33(39(56)57)11-12-35(49)42-14-24-59-26-25-58-23-13-41-34(48)4-2-3-30-6-8-31(40)9-7-30/h6-9,32-33,36-37,50-53H,2-5,10-28H2,1H3,(H,41,48)(H,42,49)(H,54,55)(H,56,57)
InChIKeyOIQBKAZVZQBUEK-UHFFFAOYSA-N
XLogP-1.22
TPSA262.21 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.88
LogP ≤ 5-1.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid with MolForge

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Related Compounds

5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 177080599
3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
CID 164792665
5-oxo-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 171508424
3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
CID 164792774
(2R)-7-(4-iodophenyl)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]heptanoic acid
CID 58338993
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167106826
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
4-[(12R)-12-carboxy-10,15-dioxo-15-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentadecoxy]benzoic acid;4-[(12R)-12-carboxy-10,15-dioxo-18-[2-(2-oxopropoxy)ethoxy]octadecoxy]benzoic acid;4-[(14R)-14-carboxy-17-[2-(2-ethoxyethoxy)ethylamino]-12,17-dioxoheptadecoxy]benzoic acid;4-[(18R)-18-carboxy-21-(2-methoxyethylamino)-16,21-dioxohenicosoxy]benzoic acid;(2R)-7-(4-iodophenyl)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]heptanoic acid;4-[10-oxo-13-[2-(2-oxopropoxy)ethoxy]tridecoxy]benzoic acid;5-[2-(2-oxopropoxy)ethoxy]pentan-2-one;5-[2-(2-oxopropoxy)ethoxy]-1-propoxypentan-2-one
CID 159669850
2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 163887584
2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170128463
5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
CID 166131965

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The IUPAC name of 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid (CID 155243894) is 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid.
What is the SMILES notation for 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The canonical SMILES for 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid is CC(=O)CCC(C(=O)O)N1CCN(CC(O)O)CCN(C(CCC(=O)NCCOCCOCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)CCN(CC(O)O)CC1.
What is the InChIKey of 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The InChIKey is OIQBKAZVZQBUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65IN6O13/c1-29(47)5-10-32(38(54)55)45-19-15-43(27-36(50)51)17-21-46(22-18-44(16-20-45)28-37(52)53)33(39(56)57)11-12-35(49)42-14-24-59-26-25-58-23-13-41-34(48)4-2-3-30-6-8-31(40)9-7-30/h6-9,32-33,36-37,50-53H,2-5,10-28H2,1H3,(H,41,48)(H,42,49)(H,54,55)(H,56,57).
What are the key properties of 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid has a molecular weight of 952.88 g/mol, XLogP of -1.22, 27 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid is sourced from PubChem (CID 155243894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).