2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+))

C49H76Gd2I3N13O17+6 — CID 42633868

IUPAC2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+))
SMILESCOCC(=O)N(C)c1c(I)c(C(=O)NCCNC(=O)CN2CCN(CC(C)=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(I)c(C(=O)NCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1I.[Gd+3].[Gd+3]
InChIInChI=1S/C49H76I3N13O17.2Gd/c1-33(66)24-58-8-10-59(11-15-62(28-38(72)73)19-18-61(14-9-58)27-37(70)71)25-34(67)53-4-6-55-48(80)42-44(50)43(46(52)47(45(42)51)57(2)36(69)32-82-3)49(81)56-7-5-54-35(68)26-60-12-16-63(29-39(74)75)20-22-65(31-41(78)79)23-21-64(17-13-60)30-40(76)77;;/h4-32H2,1-3H3,(H,53,67)(H,54,68)(H,55,80)(H,56,81)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79);;/q;2*+3
InChIKeyUBISQPWDSFUCMZ-UHFFFAOYSA-N
MW1814.43 g/mol
LogP-3.74
Rot. Bonds27

About 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+))

2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+)) (PubChem CID 42633868) has the molecular formula C49H76Gd2I3N13O17+6 and a molecular weight of 1814.43 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+)).

Molecular Properties

Compound Name2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+))
PubChem CID42633868
Molecular FormulaC49H76Gd2I3N13O17+6
Molecular Weight1814.43 g/mol
Exact Mass1815.11
IUPAC Name2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+))
SMILESCOCC(=O)N(C)c1c(I)c(C(=O)NCCNC(=O)CN2CCN(CC(C)=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(I)c(C(=O)NCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1I.[Gd+3].[Gd+3]
InChIInChI=1S/C49H76I3N13O17.2Gd/c1-33(66)24-58-8-10-59(11-15-62(28-38(72)73)19-18-61(14-9-58)27-37(70)71)25-34(67)53-4-6-55-48(80)42-44(50)43(46(52)47(45(42)51)57(2)36(69)32-82-3)49(81)56-7-5-54-35(68)26-60-12-16-63(29-39(74)75)20-22-65(31-41(78)79)23-21-64(17-13-60)30-40(76)77;;/h4-32H2,1-3H3,(H,53,67)(H,54,68)(H,55,80)(H,56,81)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79);;/q;2*+3
InChIKeyUBISQPWDSFUCMZ-UHFFFAOYSA-N
XLogP-3.74
TPSA375.43 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.43
LogP ≤ 5-3.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+))?
The IUPAC name of 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+)) (CID 42633868) is 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+)).
What is the SMILES notation for 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+))?
The canonical SMILES for 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+)) is COCC(=O)N(C)c1c(I)c(C(=O)NCCNC(=O)CN2CCN(CC(C)=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(I)c(C(=O)NCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1I.[Gd+3].[Gd+3].
What is the InChIKey of 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+))?
The InChIKey is UBISQPWDSFUCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76I3N13O17.2Gd/c1-33(66)24-58-8-10-59(11-15-62(28-38(72)73)19-18-61(14-9-58)27-37(70)71)25-34(67)53-4-6-55-48(80)42-44(50)43(46(52)47(45(42)51)57(2)36(69)32-82-3)49(81)56-7-5-54-35(68)26-60-12-16-63(29-39(74)75)20-22-65(31-41(78)79)23-21-64(17-13-60)30-40(76)77;;/h4-32H2,1-3H3,(H,53,67)(H,54,68)(H,55,80)(H,56,81)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79);;/q;2*+3.
What are the key properties of 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+))?
2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+)) has a molecular weight of 1814.43 g/mol, XLogP of -3.74, 27 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-10-(2-oxopropyl)-7-[2-oxo-2-[2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)-methylamino]-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(gadolinium(3+)) is sourced from PubChem (CID 42633868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).