2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron

C33H41Gd2N3O14P+3 — CID 165363547

IUPAC2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron
SMILESO=C([O-])CN(CCN(CC(=O)[O-])C[C@H](COP(=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3].[H+].[H+].[H+]
InChIInChI=1S/C33H44N3O14P.2Gd/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;/q;2*+3/p-3/t26-;;/m1../s1
InChIKeyZEWLXJLJALVUNK-FBHGDYMESA-K
MW1049.17 g/mol
LogP-5.22
Rot. Bonds23

About 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron

2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron (PubChem CID 165363547) has the molecular formula C33H41Gd2N3O14P+3 and a molecular weight of 1049.17 g/mol. Its IUPAC name is 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron.

Molecular Properties

Compound Name2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron
PubChem CID165363547
Molecular FormulaC33H41Gd2N3O14P+3
Molecular Weight1049.17 g/mol
Exact Mass1050.08
IUPAC Name2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron
SMILESO=C([O-])CN(CCN(CC(=O)[O-])C[C@H](COP(=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3].[H+].[H+].[H+]
InChIInChI=1S/C33H44N3O14P.2Gd/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;/q;2*+3/p-3/t26-;;/m1../s1
InChIKeyZEWLXJLJALVUNK-FBHGDYMESA-K
XLogP-5.22
TPSA268.96 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.17
LogP ≤ 5-5.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron?
The IUPAC name of 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron (CID 165363547) is 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron.
What is the SMILES notation for 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron?
The canonical SMILES for 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron is O=C([O-])CN(CCN(CC(=O)[O-])C[C@H](COP(=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3].[H+].[H+].[H+].
What is the InChIKey of 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron?
The InChIKey is ZEWLXJLJALVUNK-FBHGDYMESA-K. The full InChI is InChI=1S/C33H44N3O14P.2Gd/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;/q;2*+3/p-3/t26-;;/m1../s1.
What are the key properties of 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron?
2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron has a molecular weight of 1049.17 g/mol, XLogP of -5.22, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[bis(carboxylatomethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-oxidophosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;bis(gadolinium(3+));hydron is sourced from PubChem (CID 165363547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).