(3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

C24H25N5O8 — CID 142666729

About (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 142666729) has the molecular formula C24H25N5O8 and a molecular weight of 511.49 g/mol. Its IUPAC name is (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
• PubChem CID: 142666729
• Molecular Formula: C24H25N5O8
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.17
• IUPAC Name: (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
• SMILES: NCc1ccc([C@H]2NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C24H25N5O8/c25-11-13-6-8-15(9-7-13)19-22(34)29(24(37)28-19)12-17(30)26-16(10-18(31)32)21(33)27-20(23(35)36)14-4-2-1-3-5-14/h1-9,16,19-20H,10-12,25H2,(H,26,30)(H,27,33)(H,28,37)(H,31,32)(H,35,36)/t16-,19+,20-/m0/s1
• InChIKey: NHRZZAHHJOGWQY-DBVUQKKJSA-N
• XLogP: -0.36
• TPSA: 208.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
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)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (CID 142666729) is (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is NCc1ccc([C@H]2NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1.

What is the InChIKey of (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?

The InChIKey is NHRZZAHHJOGWQY-DBVUQKKJSA-N. The full InChI is InChI=1S/C24H25N5O8/c25-11-13-6-8-15(9-7-13)19-22(34)29(24(37)28-19)12-17(30)26-16(10-18(31)32)21(33)27-20(23(35)36)14-4-2-1-3-5-14/h1-9,16,19-20H,10-12,25H2,(H,26,30)(H,27,33)(H,28,37)(H,31,32)(H,35,36)/t16-,19+,20-/m0/s1.

What are the key properties of (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 511.49 g/mol, XLogP of -0.36, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 142666729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).