(3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid

C43H46N6O9 — CID 91098750

About (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid

(3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid (PubChem CID 91098750) has the molecular formula C43H46N6O9 and a molecular weight of 790.87 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid
• PubChem CID: 91098750
• Molecular Formula: C43H46N6O9
• Molecular Weight: 790.87 g/mol
• Exact Mass: 790.33
• IUPAC Name: (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N(C(CC(C)C)C(=O)N(CC(=O)OC(=O)[C@@H](N)CC(=O)O)c3ccccc3)C(=O)C2(C)c2ccccc2)cc1
• InChI: InChI=1S/C43H46N6O9/c1-27(2)23-35(38(53)47(32-16-9-6-10-17-32)26-37(52)58-39(54)33(44)24-36(50)51)49-40(55)43(4,30-14-7-5-8-15-30)48(42(49)57)25-29-19-21-31(22-20-29)45-41(56)46-34-18-12-11-13-28(34)3/h5-22,27,33,35H,23-26,44H2,1-4H3,(H,50,51)(H2,45,46,56)/t33-,35?,43?/m0/s1
• InChIKey: JLSOPVOIYYGXJL-JKEQPRQNSA-N
• XLogP: 5.64
• TPSA: 208.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.87
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid (CID 91098750) is (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N(C(CC(C)C)C(=O)N(CC(=O)OC(=O)[C@@H](N)CC(=O)O)c3ccccc3)C(=O)C2(C)c2ccccc2)cc1.

What is the InChIKey of (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid?

The InChIKey is JLSOPVOIYYGXJL-JKEQPRQNSA-N. The full InChI is InChI=1S/C43H46N6O9/c1-27(2)23-35(38(53)47(32-16-9-6-10-17-32)26-37(52)58-39(54)33(44)24-36(50)51)49-40(55)43(4,30-14-7-5-8-15-30)48(42(49)57)25-29-19-21-31(22-20-29)45-41(56)46-34-18-12-11-13-28(34)3/h5-22,27,33,35H,23-26,44H2,1-4H3,(H,50,51)(H2,45,46,56)/t33-,35?,43?/m0/s1.

What are the key properties of (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid?

(3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid has a molecular weight of 790.87 g/mol, XLogP of 5.64, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 91098750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).