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

C36H44N6O7 — CID 22970384

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

(3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid (PubChem CID 22970384) has the molecular formula C36H44N6O7 and a molecular weight of 672.78 g/mol. Its IUPAC name is (3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid
• PubChem CID: 22970384
• Molecular Formula: C36H44N6O7
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.33
• IUPAC Name: (3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N(CC(=O)N(C(=O)[C@@H](N)CC(=O)O)C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)cc1
• InChI: InChI=1S/C36H44N6O7/c1-20-6-4-5-7-28(20)39-34(48)38-26-10-8-21(9-11-26)18-41-35(49)40(33(47)36(41,2)3)19-29(43)42(32(46)27(37)17-30(44)45)31-24-13-22-12-23(15-24)16-25(31)14-22/h4-11,22-25,27,31H,12-19,37H2,1-3H3,(H,44,45)(H2,38,39,48)/t22?,23?,24?,25?,27-,31?/m0/s1
• InChIKey: ZHXJWKQSGYYKHP-ONEZKKGBSA-N
• XLogP: 4.16
• TPSA: 182.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid (CID 22970384) is (3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N(CC(=O)N(C(=O)[C@@H](N)CC(=O)O)C3C4CC5CC(C4)CC3C5)C(=O)C2(C)C)cc1.

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

The InChIKey is ZHXJWKQSGYYKHP-ONEZKKGBSA-N. The full InChI is InChI=1S/C36H44N6O7/c1-20-6-4-5-7-28(20)39-34(48)38-26-10-8-21(9-11-26)18-41-35(49)40(33(47)36(41,2)3)19-29(43)42(32(46)27(37)17-30(44)45)31-24-13-22-12-23(15-24)16-25(31)14-22/h4-11,22-25,27,31H,12-19,37H2,1-3H3,(H,44,45)(H2,38,39,48)/t22?,23?,24?,25?,27-,31?/m0/s1.

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

(3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid has a molecular weight of 672.78 g/mol, XLogP of 4.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-adamantyl-[2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 22970384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).