(2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide

C34H47N5O4 — CID 22883863

About (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide

(2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide (PubChem CID 22883863) has the molecular formula C34H47N5O4 and a molecular weight of 589.78 g/mol. Its IUPAC name is (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide
• PubChem CID: 22883863
• Molecular Formula: C34H47N5O4
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.36
• IUPAC Name: (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide
• SMILES: CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)c1ncc[nH]1)C(C)C
• InChI: InChI=1S/C34H47N5O4/c1-22(2)18-29(32-35-16-17-36-32)39-33(42)27(19-25-12-8-6-9-13-25)21-30(41)28(20-26-14-10-7-11-15-26)38-34(43)31(23(3)4)37-24(5)40/h6-17,22-23,27-31,41H,18-21H2,1-5H3,(H,35,36)(H,37,40)(H,38,43)(H,39,42)/t27?,28-,29-,30-,31-/m0/s1
• InChIKey: RNCAHQMTTPKFOR-HMBKEXHQSA-N
• XLogP: 4.11
• TPSA: 136.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide?

The IUPAC name of (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide (CID 22883863) is (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide.

What is the SMILES notation for (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide?

The canonical SMILES for (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide is CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)c1ncc[nH]1)C(C)C.

What is the InChIKey of (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide?

The InChIKey is RNCAHQMTTPKFOR-HMBKEXHQSA-N. The full InChI is InChI=1S/C34H47N5O4/c1-22(2)18-29(32-35-16-17-36-32)39-33(42)27(19-25-12-8-6-9-13-25)21-30(41)28(20-26-14-10-7-11-15-26)38-34(43)31(23(3)4)37-24(5)40/h6-17,22-23,27-31,41H,18-21H2,1-5H3,(H,35,36)(H,37,40)(H,38,43)(H,39,42)/t27?,28-,29-,30-,31-/m0/s1.

What are the key properties of (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide?

(2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide has a molecular weight of 589.78 g/mol, XLogP of 4.11, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-benzyl-4-hydroxy-N-[(1S)-1-(1H-imidazol-2-yl)-3-methylbutyl]-6-phenylhexanamide is sourced from PubChem (CID 22883863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).