(2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide

C29H32N6O6 — CID 135414301

About (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide

(2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide (PubChem CID 135414301) has the molecular formula C29H32N6O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide
• PubChem CID: 135414301
• Molecular Formula: C29H32N6O6
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.24
• IUPAC Name: (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)[C@H](O)[C@@H](C)O)ccc4O)c3O)[nH]c2c1
• InChI: InChI=1S/C29H32N6O6/c1-13(36)23(38)27(40)33-12-14-4-7-22(37)17(8-14)18-10-16(29(2,3)28(32)41)11-19(24(18)39)26-34-20-6-5-15(25(30)31)9-21(20)35-26/h4-11,13,23,36-39H,12H2,1-3H3,(H3,30,31)(H2,32,41)(H,33,40)(H,34,35)/t13-,23-/m1/s1
• InChIKey: SVUBCNYNOJIPFC-JCQPUDPBSA-N
• XLogP: 1.71
• TPSA: 231.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide?

The IUPAC name of (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide (CID 135414301) is (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide.

What is the SMILES notation for (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide?

The canonical SMILES for (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide is [H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)[C@H](O)[C@@H](C)O)ccc4O)c3O)[nH]c2c1.

What is the InChIKey of (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide?

The InChIKey is SVUBCNYNOJIPFC-JCQPUDPBSA-N. The full InChI is InChI=1S/C29H32N6O6/c1-13(36)23(38)27(40)33-12-14-4-7-22(37)17(8-14)18-10-16(29(2,3)28(32)41)11-19(24(18)39)26-34-20-6-5-15(25(30)31)9-21(20)35-26/h4-11,13,23,36-39H,12H2,1-3H3,(H3,30,31)(H2,32,41)(H,33,40)(H,34,35)/t13-,23-/m1/s1.

What are the key properties of (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide?

(2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide has a molecular weight of 560.61 g/mol, XLogP of 1.71, 9 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide is sourced from PubChem (CID 135414301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).