3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid

C36H43N5O6 — CID 163538238

About 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid

3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 163538238) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 163538238
• Molecular Formula: C36H43N5O6
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.32
• IUPAC Name: 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CCC(C)C)C(=O)NC(CC(=O)O)c3ccccc3)C(=O)C2(C)C)cc1
• InChI: InChI=1S/C36H43N5O6/c1-23(2)15-20-30(32(44)38-29(21-31(42)43)26-12-7-6-8-13-26)41-33(45)36(4,5)40(35(41)47)22-25-16-18-27(19-17-25)37-34(46)39-28-14-10-9-11-24(28)3/h6-14,16-19,23,29-30H,15,20-22H2,1-5H3,(H,38,44)(H,42,43)(H2,37,39,46)/t29?,30-/m0/s1
• InChIKey: DYVUBXXPPWUTTN-ZSXSBBPPSA-N
• XLogP: 6.32
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid (CID 163538238) is 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CCC(C)C)C(=O)NC(CC(=O)O)c3ccccc3)C(=O)C2(C)C)cc1.

What is the InChIKey of 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is DYVUBXXPPWUTTN-ZSXSBBPPSA-N. The full InChI is InChI=1S/C36H43N5O6/c1-23(2)15-20-30(32(44)38-29(21-31(42)43)26-12-7-6-8-13-26)41-33(45)36(4,5)40(35(41)47)22-25-16-18-27(19-17-25)37-34(46)39-28-14-10-9-11-24(28)3/h6-14,16-19,23,29-30H,15,20-22H2,1-5H3,(H,38,44)(H,42,43)(H2,37,39,46)/t29?,30-/m0/s1.

What are the key properties of 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid?

3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 641.77 g/mol, XLogP of 6.32, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163538238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).