(3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid

C31H38F3N5O7 — CID 59060214

About (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid

(3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid (PubChem CID 59060214) has the molecular formula C31H38F3N5O7 and a molecular weight of 649.67 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
• PubChem CID: 59060214
• Molecular Formula: C31H38F3N5O7
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.27
• IUPAC Name: (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
• SMILES: COc1cc(CN2C(=O)N([C@@H](CC(C)C)C(=O)N[C@H](C)CC(=O)O)C(=O)C2(C)C(F)(F)F)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C31H38F3N5O7/c1-17(2)13-23(26(42)35-19(4)14-25(40)41)39-27(43)30(5,31(32,33)34)38(29(39)45)16-20-11-12-22(24(15-20)46-6)37-28(44)36-21-10-8-7-9-18(21)3/h7-12,15,17,19,23H,13-14,16H2,1-6H3,(H,35,42)(H,40,41)(H2,36,37,44)/t19-,23+,30?/m1/s1
• InChIKey: NCWHENUQLXUECC-MLUACDEKSA-N
• XLogP: 5.13
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?

The IUPAC name of (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid (CID 59060214) is (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid.

What is the SMILES notation for (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?

The canonical SMILES for (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid is COc1cc(CN2C(=O)N([C@@H](CC(C)C)C(=O)N[C@H](C)CC(=O)O)C(=O)C2(C)C(F)(F)F)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?

The InChIKey is NCWHENUQLXUECC-MLUACDEKSA-N. The full InChI is InChI=1S/C31H38F3N5O7/c1-17(2)13-23(26(42)35-19(4)14-25(40)41)39-27(43)30(5,31(32,33)34)38(29(39)45)16-20-11-12-22(24(15-20)46-6)37-28(44)36-21-10-8-7-9-18(21)3/h7-12,15,17,19,23H,13-14,16H2,1-6H3,(H,35,42)(H,40,41)(H2,36,37,44)/t19-,23+,30?/m1/s1.

What are the key properties of (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?

(3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid has a molecular weight of 649.67 g/mol, XLogP of 5.13, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 59060214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).