tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate

C15H22N2Na4O18S3 — CID 70697375

About tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate

tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 70697375) has the molecular formula C15H22N2Na4O18S3 and a molecular weight of 706.50 g/mol. Its IUPAC name is tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate
• PubChem CID: 70697375
• Molecular Formula: C15H22N2Na4O18S3
• Molecular Weight: 706.50 g/mol
• Exact Mass: 705.96
• IUPAC Name: tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate
• SMILES: CCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C15H26N2O18S3.4Na/c1-3-17(10(19)4-5-11(20)21)7-9(18)16-6-8-12(33-36(22,23)24)13(34-37(25,26)27)14(15(31-2)32-8)35-38(28,29)30;;;;/h8,12-15H,3-7H2,1-2H3,(H,16,18)(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);;;;/q;4*+1/p-4/t8-,12-,13+,14+,15+;;;;/m1..../s1
• InChIKey: HWBSTCXESMHOQA-ANAWJQDMSA-J
• XLogP: -17.60
• TPSA: 307.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.50
LogP ≤ 5	-17.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate?

The IUPAC name of tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate (CID 70697375) is tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate.

What is the SMILES notation for tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate?

The canonical SMILES for tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate is CCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate?

The InChIKey is HWBSTCXESMHOQA-ANAWJQDMSA-J. The full InChI is InChI=1S/C15H26N2O18S3.4Na/c1-3-17(10(19)4-5-11(20)21)7-9(18)16-6-8-12(33-36(22,23)24)13(34-37(25,26)27)14(15(31-2)32-8)35-38(28,29)30;;;;/h8,12-15H,3-7H2,1-2H3,(H,16,18)(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);;;;/q;4*+1/p-4/t8-,12-,13+,14+,15+;;;;/m1..../s1.

What are the key properties of tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate?

tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 706.50 g/mol, XLogP of -17.60, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 70697375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).