(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide

C83H104N10O26 — CID 159354934

About (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide

(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide (PubChem CID 159354934) has the molecular formula C83H104N10O26 and a molecular weight of 1657.79 g/mol. Its IUPAC name is (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide
• PubChem CID: 159354934
• Molecular Formula: C83H104N10O26
• Molecular Weight: 1657.79 g/mol
• Exact Mass: 1656.71
• IUPAC Name: (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NCc2cc(OCC)c(OCC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.[H]/N=C(\N)c1ccc(NCc2cc(OCC)c(OCc3ccccc3)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCc2ccccc2)c2cc(OC)c(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C30H36N4O9.C29H35N3O8.C24H33N3O9/c1-40-21-12-19(20(13-22(21)41-2)42-30-27(38)26(37)25(36)23(15-35)43-30)24(29(39)33-14-16-6-4-3-5-7-16)34-18-10-8-17(9-11-18)28(31)32;1-2-37-22-12-19(14-32-20-10-8-18(9-11-20)28(30)31)21(13-23(22)38-16-17-6-4-3-5-7-17)39-29-27(36)26(35)25(34)24(15-33)40-29;1-3-33-17-7-12(10-27-13-5-6-14(23(25)26)15(29)8-13)16(9-18(17)34-4-2)35-24-22(32)21(31)20(30)19(11-28)36-24/h3-13,23-27,30,34-38H,14-15H2,1-2H3,(H3,31,32)(H,33,39);3-13,24-27,29,32-36H,2,14-16H2,1H3,(H3,30,31);5-9,19-22,24,27-32H,3-4,10-11H2,1-2H3,(H3,25,26)/t23-,24-,25-,26+,27-,30-;24-,25-,26+,27-,29-;19-,20-,21+,22-,24-/m111/s1
• InChIKey: LHUNXEJJPMNMLC-WSIKNJCTSA-N
• XLogP: 2.64
• TPSA: 588.55 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.79
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide?

The IUPAC name of (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide (CID 159354934) is (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide.

What is the SMILES notation for (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide?

The canonical SMILES for (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2cc(OCC)c(OCC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.[H]/N=C(\N)c1ccc(NCc2cc(OCC)c(OCc3ccccc3)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NCc2ccccc2)c2cc(OC)c(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide?

The InChIKey is LHUNXEJJPMNMLC-WSIKNJCTSA-N. The full InChI is InChI=1S/C30H36N4O9.C29H35N3O8.C24H33N3O9/c1-40-21-12-19(20(13-22(21)41-2)42-30-27(38)26(37)25(36)23(15-35)43-30)24(29(39)33-14-16-6-4-3-5-7-16)34-18-10-8-17(9-11-18)28(31)32;1-2-37-22-12-19(14-32-20-10-8-18(9-11-20)28(30)31)21(13-23(22)38-16-17-6-4-3-5-7-17)39-29-27(36)26(35)25(34)24(15-33)40-29;1-3-33-17-7-12(10-27-13-5-6-14(23(25)26)15(29)8-13)16(9-18(17)34-4-2)35-24-22(32)21(31)20(30)19(11-28)36-24/h3-13,23-27,30,34-38H,14-15H2,1-2H3,(H3,31,32)(H,33,39);3-13,24-27,29,32-36H,2,14-16H2,1H3,(H3,30,31);5-9,19-22,24,27-32H,3-4,10-11H2,1-2H3,(H3,25,26)/t23-,24-,25-,26+,27-,30-;24-,25-,26+,27-,29-;19-,20-,21+,22-,24-/m111/s1.

What are the key properties of (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide?

(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide has a molecular weight of 1657.79 g/mol, XLogP of 2.64, 35 rotatable bonds, 23 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;4-[[4,5-diethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]-2-hydroxybenzenecarboximidamide;4-[[5-ethoxy-4-phenylmethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylamino]benzenecarboximidamide is sourced from PubChem (CID 159354934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).