(2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide

C32H46N8O3 — CID 157088065

About (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide

(2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide (PubChem CID 157088065) has the molecular formula C32H46N8O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide
• PubChem CID: 157088065
• Molecular Formula: C32H46N8O3
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.37
• IUPAC Name: (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide
• SMILES: Cc1cccc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)c1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C32H46N8O3/c1-21-10-8-11-22(2)25(21)19-24(20-28(41)26(34)14-9-17-37-32(35)36)30(42)38-27(15-6-7-16-33)31-39-29(40-43-31)18-23-12-4-3-5-13-23/h3-5,8,10-13,24,26-27H,6-7,9,14-20,33-34H2,1-2H3,(H,38,42)(H4,35,36,37)/t24-,26-,27+/m1/s1
• InChIKey: AEIAXDHNISBCLZ-IEUSDUHPSA-N
• XLogP: 2.76
• TPSA: 201.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide?

The IUPAC name of (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide (CID 157088065) is (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide.

What is the SMILES notation for (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide?

The canonical SMILES for (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide is Cc1cccc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)c1nc(Cc2ccccc2)no1.

What is the InChIKey of (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide?

The InChIKey is AEIAXDHNISBCLZ-IEUSDUHPSA-N. The full InChI is InChI=1S/C32H46N8O3/c1-21-10-8-11-22(2)25(21)19-24(20-28(41)26(34)14-9-17-37-32(35)36)30(42)38-27(15-6-7-16-33)31-39-29(40-43-31)18-23-12-4-3-5-13-23/h3-5,8,10-13,24,26-27H,6-7,9,14-20,33-34H2,1-2H3,(H,38,42)(H4,35,36,37)/t24-,26-,27+/m1/s1.

What are the key properties of (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide?

(2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide has a molecular weight of 590.77 g/mol, XLogP of 2.76, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-amino-N-[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]-8-(diaminomethylideneamino)-2-[(2,6-dimethylphenyl)methyl]-4-oxooctanamide is sourced from PubChem (CID 157088065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).