(2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C42H60F2N8O6 — CID 139446955

About (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

(2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 139446955) has the molecular formula C42H60F2N8O6 and a molecular weight of 810.99 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 139446955
• Molecular Formula: C42H60F2N8O6
• Molecular Weight: 810.99 g/mol
• Exact Mass: 810.46
• IUPAC Name: (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NC(C(=O)N[C@@H](C)C(=O)NCCCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(C)C
• InChI: InChI=1S/C42H60F2N8O6/c1-26(2)36(50-40(57)33(48-28(4)54)16-11-12-19-45)41(58)47-27(3)39(56)46-20-13-21-52(35(55)25-53)37(42(5,6)7)38-49-34(31-22-30(43)17-18-32(31)44)24-51(38)23-29-14-9-8-10-15-29/h8-10,14-15,17-18,22,24,26-27,33,36-37,53H,11-13,16,19-21,23,25,45H2,1-7H3,(H,46,56)(H,47,58)(H,48,54)(H,50,57)/t27-,33-,36?,37-/m0/s1
• InChIKey: QPZWDJVNDXOKHC-XYRHLDNCSA-N
• XLogP: 3.57
• TPSA: 200.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.99
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	6
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)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 139446955) is (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)NC(C(=O)N[C@@H](C)C(=O)NCCCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(C)C.

What is the InChIKey of (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is QPZWDJVNDXOKHC-XYRHLDNCSA-N. The full InChI is InChI=1S/C42H60F2N8O6/c1-26(2)36(50-40(57)33(48-28(4)54)16-11-12-19-45)41(58)47-27(3)39(56)46-20-13-21-52(35(55)25-53)37(42(5,6)7)38-49-34(31-22-30(43)17-18-32(31)44)24-51(38)23-29-14-9-8-10-15-29/h8-10,14-15,17-18,22,24,26-27,33,36-37,53H,11-13,16,19-21,23,25,45H2,1-7H3,(H,46,56)(H,47,58)(H,48,54)(H,50,57)/t27-,33-,36?,37-/m0/s1.

What are the key properties of (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

(2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 810.99 g/mol, XLogP of 3.57, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 139446955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).