(3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid

C29H37N5O6 — CID 59977150

About (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid

(3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid (PubChem CID 59977150) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid
• PubChem CID: 59977150
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid
• SMILES: Cc1cc(C)c(NC(=O)Nc2ccc(CN3C(=O)N(CC(=O)N[C@H](C)CC(=O)O)C(=O)C3(C)C)cc2)c(C)c1C
• InChI: InChI=1S/C29H37N5O6/c1-16-12-17(2)25(20(5)19(16)4)32-27(39)31-22-10-8-21(9-11-22)14-34-28(40)33(26(38)29(34,6)7)15-23(35)30-18(3)13-24(36)37/h8-12,18H,13-15H2,1-7H3,(H,30,35)(H,36,37)(H2,31,32,39)/t18-/m1/s1
• InChIKey: UGURZSBUXHVMLL-GOSISDBHSA-N
• XLogP: 4.09
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.09
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 (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid?

The IUPAC name of (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid (CID 59977150) is (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid.

What is the SMILES notation for (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid?

The canonical SMILES for (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid is Cc1cc(C)c(NC(=O)Nc2ccc(CN3C(=O)N(CC(=O)N[C@H](C)CC(=O)O)C(=O)C3(C)C)cc2)c(C)c1C.

What is the InChIKey of (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid?

The InChIKey is UGURZSBUXHVMLL-GOSISDBHSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-16-12-17(2)25(20(5)19(16)4)32-27(39)31-22-10-8-21(9-11-22)14-34-28(40)33(26(38)29(34,6)7)15-23(35)30-18(3)13-24(36)37/h8-12,18H,13-15H2,1-7H3,(H,30,35)(H,36,37)(H2,31,32,39)/t18-/m1/s1.

What are the key properties of (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid?

(3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid has a molecular weight of 551.64 g/mol, XLogP of 4.09, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(2,3,4,6-tetramethylphenyl)carbamoylamino]phenyl]methyl]imidazolidin-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 59977150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).