bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate)

C24H42N6O16 — CID 158123863

About bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate)

bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate) (PubChem CID 158123863) has the molecular formula C24H42N6O16 and a molecular weight of 670.63 g/mol. Its IUPAC name is bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate).

Molecular Properties

• Compound Name: bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
• PubChem CID: 158123863
• Molecular Formula: C24H42N6O16
• Molecular Weight: 670.63 g/mol
• Exact Mass: 670.27
• IUPAC Name: bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
• SMILES: O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[H]/N=C(\N)N(C)CC(=O)OCC.[H]/N=C(\N)N(C)CC(=O)OCC
• InChI: InChI=1S/2C6H13N3O2.2C6H8O6/c2*1-3-11-5(10)4-9(2)6(7)8;2*7-1-2(8)5-3(9)4(10)6(11)12-5/h2*3-4H2,1-2H3,(H3,7,8);2*2,5,7-10H,1H2/t;;2*2-,5+/m..00/s1
• InChIKey: FRXQVTFFCGEEOZ-INFYUKRCSA-N
• XLogP: -4.07
• TPSA: 373.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.63
LogP ≤ 5	-4.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate)?

The IUPAC name of bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate) (CID 158123863) is bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate).

What is the SMILES notation for bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate)?

The canonical SMILES for bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate) is O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[H]/N=C(\N)N(C)CC(=O)OCC.[H]/N=C(\N)N(C)CC(=O)OCC.

What is the InChIKey of bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate)?

The InChIKey is FRXQVTFFCGEEOZ-INFYUKRCSA-N. The full InChI is InChI=1S/2C6H13N3O2.2C6H8O6/c2*1-3-11-5(10)4-9(2)6(7)8;2*7-1-2(8)5-3(9)4(10)6(11)12-5/h2*3-4H2,1-2H3,(H3,7,8);2*2,5,7-10H,1H2/t;;2*2-,5+/m..00/s1.

What are the key properties of bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate)?

bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate) has a molecular weight of 670.63 g/mol, XLogP of -4.07, 10 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate) is sourced from PubChem (CID 158123863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).