(2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide

C46H65F2N5O6 — CID 157409633

About (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide

(2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide (PubChem CID 157409633) has the molecular formula C46H65F2N5O6 and a molecular weight of 822.05 g/mol. Its IUPAC name is (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide
• PubChem CID: 157409633
• Molecular Formula: C46H65F2N5O6
• Molecular Weight: 822.05 g/mol
• Exact Mass: 821.49
• IUPAC Name: (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide
• SMILES: CNCCCCC(CC(C)=O)C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)CCCCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(C)C
• InChI: InChI=1S/C46H65F2N5O6/c1-30(2)36(26-41(57)34(24-31(3)55)18-12-14-22-49-8)45(59)50-32(4)40(56)19-13-15-23-53(42(58)29-54)43(46(5,6)7)44-51-39(37-25-35(47)20-21-38(37)48)28-52(44)27-33-16-10-9-11-17-33/h9-11,16-17,20-21,25,28,30,32,34,36,43,49,54H,12-15,18-19,22-24,26-27,29H2,1-8H3,(H,50,59)/t32-,34?,36-,43-/m0/s1
• InChIKey: IXVOOFSJMOEFKO-WYAYBVDWSA-N
• XLogP: 7.25
• TPSA: 150.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.05
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide?

The IUPAC name of (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide (CID 157409633) is (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide is CNCCCCC(CC(C)=O)C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)CCCCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(C)C.

What is the InChIKey of (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide?

The InChIKey is IXVOOFSJMOEFKO-WYAYBVDWSA-N. The full InChI is InChI=1S/C46H65F2N5O6/c1-30(2)36(26-41(57)34(24-31(3)55)18-12-14-22-49-8)45(59)50-32(4)40(56)19-13-15-23-53(42(58)29-54)43(46(5,6)7)44-51-39(37-25-35(47)20-21-38(37)48)28-52(44)27-33-16-10-9-11-17-33/h9-11,16-17,20-21,25,28,30,32,34,36,43,49,54H,12-15,18-19,22-24,26-27,29H2,1-8H3,(H,50,59)/t32-,34?,36-,43-/m0/s1.

What are the key properties of (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide?

(2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide has a molecular weight of 822.05 g/mol, XLogP of 7.25, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[(2S)-7-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-oxoheptan-2-yl]-9-(methylamino)-4-oxo-5-(2-oxopropyl)-2-propan-2-ylnonanamide is sourced from PubChem (CID 157409633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).