methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate

C24H28N6O7 — CID 54287325

About methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate

methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate (PubChem CID 54287325) has the molecular formula C24H28N6O7 and a molecular weight of 512.52 g/mol. Its IUPAC name is methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate
• PubChem CID: 54287325
• Molecular Formula: C24H28N6O7
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.20
• IUPAC Name: methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)N[C@@H](C(=O)OC)N(C(=O)[C@H](CC(=O)OC)NC(C)=O)c2ccccc2)cc1
• InChI: InChI=1S/C24H28N6O7/c1-14(31)27-18(13-19(32)36-2)22(33)30(17-7-5-4-6-8-17)21(23(34)37-3)29-24(35)28-16-11-9-15(10-12-16)20(25)26/h4-12,18,21H,13H2,1-3H3,(H3,25,26)(H,27,31)(H2,28,29,35)/t18-,21+/m0/s1
• InChIKey: RVBFYAICBZLMGM-GHTZIAJQSA-N
• XLogP: 0.69
• TPSA: 193.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate?

The IUPAC name of methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate (CID 54287325) is methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate?

The canonical SMILES for methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate is [H]/N=C(\N)c1ccc(NC(=O)N[C@@H](C(=O)OC)N(C(=O)[C@H](CC(=O)OC)NC(C)=O)c2ccccc2)cc1.

What is the InChIKey of methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate?

The InChIKey is RVBFYAICBZLMGM-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H28N6O7/c1-14(31)27-18(13-19(32)36-2)22(33)30(17-7-5-4-6-8-17)21(23(34)37-3)29-24(35)28-16-11-9-15(10-12-16)20(25)26/h4-12,18,21H,13H2,1-3H3,(H3,25,26)(H,27,31)(H2,28,29,35)/t18-,21+/m0/s1.

What are the key properties of methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate?

methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate has a molecular weight of 512.52 g/mol, XLogP of 0.69, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate is sourced from PubChem (CID 54287325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).