(2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C30H39N3O8 — CID 16718276

About (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

(2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 16718276) has the molecular formula C30H39N3O8 and a molecular weight of 569.66 g/mol. Its IUPAC name is (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 16718276
• Molecular Formula: C30H39N3O8
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.27
• IUPAC Name: (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: O=C(NCNC1[C@H]2CN(Cc3ccccc3)C[C@@H]12)[C@](O)(c1ccccc1)C1CCCC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C26H33N3O2.C4H6O6/c30-25(26(31,21-13-7-8-14-21)20-11-5-2-6-12-20)28-18-27-24-22-16-29(17-23(22)24)15-19-9-3-1-4-10-19;5-1(3(7)8)2(6)4(9)10/h1-6,9-12,21-24,27,31H,7-8,13-18H2,(H,28,30);1-2,5-6H,(H,7,8)(H,9,10)/t22-,23+,24?,26-;1-,2-/m01/s1
• InChIKey: RHANRAPDVPZWNI-BTEAYDALSA-N
• XLogP: 0.74
• TPSA: 179.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 16718276) is (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is O=C(NCNC1[C@H]2CN(Cc3ccccc3)C[C@@H]12)[C@](O)(c1ccccc1)C1CCCC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is RHANRAPDVPZWNI-BTEAYDALSA-N. The full InChI is InChI=1S/C26H33N3O2.C4H6O6/c30-25(26(31,21-13-7-8-14-21)20-11-5-2-6-12-20)28-18-27-24-22-16-29(17-23(22)24)15-19-9-3-1-4-10-19;5-1(3(7)8)2(6)4(9)10/h1-6,9-12,21-24,27,31H,7-8,13-18H2,(H,28,30);1-2,5-6H,(H,7,8)(H,9,10)/t22-,23+,24?,26-;1-,2-/m01/s1.

What are the key properties of (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

(2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 569.66 g/mol, XLogP of 0.74, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 16718276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).