N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

C33H44F2N6O4 — CID 159796796

About N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (PubChem CID 159796796) has the molecular formula C33H44F2N6O4 and a molecular weight of 626.75 g/mol. Its IUPAC name is N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
• PubChem CID: 159796796
• Molecular Formula: C33H44F2N6O4
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.34
• IUPAC Name: N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
• SMILES: CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCCC(=O)[C@@H](N)CCCNC(N)=O)C(=O)CO
• InChI: InChI=1S/C33H44F2N6O4/c1-33(2,3)30(41(29(44)21-42)17-8-7-13-28(43)26(36)12-9-16-38-32(37)45)31-39-27(24-18-23(34)14-15-25(24)35)20-40(31)19-22-10-5-4-6-11-22/h4-6,10-11,14-15,18,20,26,30,42H,7-9,12-13,16-17,19,21,36H2,1-3H3,(H3,37,38,45)/t26-,30-/m0/s1
• InChIKey: NJGUNASJKJXLSM-YZNIXAGQSA-N
• XLogP: 4.30
• TPSA: 156.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?

The IUPAC name of N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (CID 159796796) is N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?

The canonical SMILES for N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCCC(=O)[C@@H](N)CCCNC(N)=O)C(=O)CO.

What is the InChIKey of N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?

The InChIKey is NJGUNASJKJXLSM-YZNIXAGQSA-N. The full InChI is InChI=1S/C33H44F2N6O4/c1-33(2,3)30(41(29(44)21-42)17-8-7-13-28(43)26(36)12-9-16-38-32(37)45)31-39-27(24-18-23(34)14-15-25(24)35)20-40(31)19-22-10-5-4-6-11-22/h4-6,10-11,14-15,18,20,26,30,42H,7-9,12-13,16-17,19,21,36H2,1-3H3,(H3,37,38,45)/t26-,30-/m0/s1.

What are the key properties of N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?

N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide has a molecular weight of 626.75 g/mol, XLogP of 4.30, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is sourced from PubChem (CID 159796796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).