[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid

C34H46F2N6O5 — CID 175106030

About [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid

[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid (PubChem CID 175106030) has the molecular formula C34H46F2N6O5 and a molecular weight of 656.78 g/mol. Its IUPAC name is [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid
• PubChem CID: 175106030
• Molecular Formula: C34H46F2N6O5
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.35
• IUPAC Name: [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid
• SMILES: CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@@H](C(=O)NCCN)N(C(=O)O)C(C)(C)C)C(=O)CO
• InChI: InChI=1S/C34H46F2N6O5/c1-33(2,3)29(41(28(44)21-43)17-14-27(31(45)38-16-15-37)42(32(46)47)34(4,5)6)30-39-26(24-18-23(35)12-13-25(24)36)20-40(30)19-22-10-8-7-9-11-22/h7-13,18,20,27,29,43H,14-17,19,21,37H2,1-6H3,(H,38,45)(H,46,47)/t27-,29-/m0/s1
• InChIKey: AEMMRPRLYRFBEY-YTMVLYRLSA-N
• XLogP: 4.40
• TPSA: 154.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid (CID 175106030) is [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@@H](C(=O)NCCN)N(C(=O)O)C(C)(C)C)C(=O)CO.

What is the InChIKey of [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid?

The InChIKey is AEMMRPRLYRFBEY-YTMVLYRLSA-N. The full InChI is InChI=1S/C34H46F2N6O5/c1-33(2,3)29(41(28(44)21-43)17-14-27(31(45)38-16-15-37)42(32(46)47)34(4,5)6)30-39-26(24-18-23(35)12-13-25(24)36)20-40(30)19-22-10-8-7-9-11-22/h7-13,18,20,27,29,43H,14-17,19,21,37H2,1-6H3,(H,38,45)(H,46,47)/t27-,29-/m0/s1.

What are the key properties of [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid?

[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid has a molecular weight of 656.78 g/mol, XLogP of 4.40, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 175106030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).