2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)

C36H62GdN5O21 — CID 6918204

IUPAC2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)C(COCc1ccccc1)C(=O)[O-].[Gd+3]
InChIInChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
InChIKeyOCDAWJYGVOLXGZ-VPVMAENOSA-K
MW1058.16 g/mol
LogP-11.82
Rot. Bonds32

About 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)

2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) (PubChem CID 6918204) has the molecular formula C36H62GdN5O21 and a molecular weight of 1058.16 g/mol. Its IUPAC name is 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol).

Molecular Properties

Compound Name2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
PubChem CID6918204
Molecular FormulaC36H62GdN5O21
Molecular Weight1058.16 g/mol
Exact Mass1058.32
IUPAC Name2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)C(COCc1ccccc1)C(=O)[O-].[Gd+3]
InChIInChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
InChIKeyOCDAWJYGVOLXGZ-VPVMAENOSA-K
XLogP-11.82
TPSA440.30 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.16
LogP ≤ 5-11.82
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Analyze 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
The IUPAC name of 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) (CID 6918204) is 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol).
What is the SMILES notation for 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
The canonical SMILES for 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)C(COCc1ccccc1)C(=O)[O-].[Gd+3].
What is the InChIKey of 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
The InChIKey is OCDAWJYGVOLXGZ-VPVMAENOSA-K. The full InChI is InChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1.
What are the key properties of 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) has a molecular weight of 1058.16 g/mol, XLogP of -11.82, 32 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) is sourced from PubChem (CID 6918204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).