disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate

C26H41N5Na2O21S — CID 174617975

About disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate

disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 174617975) has the molecular formula C26H41N5Na2O21S and a molecular weight of 837.67 g/mol. Its IUPAC name is disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

• Compound Name: disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate
• PubChem CID: 174617975
• Molecular Formula: C26H41N5Na2O21S
• Molecular Weight: 837.67 g/mol
• Exact Mass: 837.18
• IUPAC Name: disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate
• SMILES: NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=CC(O)C(O)C(O)C(O)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H17N3O6S.C10H16N2O8.C6H10O7.2Na/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-1-2(8)3(9)4(10)5(11)6(12)13;;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-5,8-11H,(H,12,13);;/q;;;2*+1/p-2
• InChIKey: FRNDJMVODGQGJC-UHFFFAOYSA-L
• XLogP: -16.23
• TPSA: 455.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.67
LogP ≤ 5	-16.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate?

The IUPAC name of disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 174617975) is disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate.

What is the SMILES notation for disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate?

The canonical SMILES for disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate is NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=CC(O)C(O)C(O)C(O)C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate?

The InChIKey is FRNDJMVODGQGJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H17N3O6S.C10H16N2O8.C6H10O7.2Na/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-1-2(8)3(9)4(10)5(11)6(12)13;;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-5,8-11H,(H,12,13);;/q;;;2*+1/p-2.

What are the key properties of disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate?

disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 837.67 g/mol, XLogP of -16.23, 25 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 174617975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).