3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C24H26N6O7 — CID 67601161

About 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 67601161) has the molecular formula C24H26N6O7 and a molecular weight of 510.51 g/mol. Its IUPAC name is 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 67601161
• Molecular Formula: C24H26N6O7
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.19
• IUPAC Name: 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: CC1(c2ccc(C=NN)cc2)NC(=O)N(CC(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)C1=O
• InChI: InChI=1S/C24H26N6O7/c1-24(17-9-7-15(8-10-17)11-27-25)21(34)30(22(35)29-24)13-19(31)26-12-18(20(32)33)28-23(36)37-14-16-5-3-2-4-6-16/h2-11,18H,12-14,25H2,1H3,(H,26,31)(H,28,36)(H,29,35)(H,32,33)
• InChIKey: HVPSFTCSEQOGSG-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 192.52 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	510.51
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 67601161) is 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CC1(c2ccc(C=NN)cc2)NC(=O)N(CC(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)C1=O.

What is the InChIKey of 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is HVPSFTCSEQOGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O7/c1-24(17-9-7-15(8-10-17)11-27-25)21(34)30(22(35)29-24)13-19(31)26-12-18(20(32)33)28-23(36)37-14-16-5-3-2-4-6-16/h2-11,18H,12-14,25H2,1H3,(H,26,31)(H,28,36)(H,29,35)(H,32,33).

What are the key properties of 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 510.51 g/mol, XLogP of 0.24, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 67601161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).