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

C24H27ClN6O7 — CID 67601153

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

3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride (PubChem CID 67601153) has the molecular formula C24H27ClN6O7 and a molecular weight of 546.97 g/mol. Its IUPAC name is 3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride
• PubChem CID: 67601153
• Molecular Formula: C24H27ClN6O7
• Molecular Weight: 546.97 g/mol
• Exact Mass: 546.16
• IUPAC Name: 3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(C2(C)NC(=O)N(CC(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)C2=O)cc1
• InChI: InChI=1S/C24H26N6O7.ClH/c1-24(16-9-7-15(8-10-16)19(25)26)21(34)30(22(35)29-24)12-18(31)27-11-17(20(32)33)28-23(36)37-13-14-5-3-2-4-6-14;/h2-10,17H,11-13H2,1H3,(H3,25,26)(H,27,31)(H,28,36)(H,29,35)(H,32,33);1H
• InChIKey: GRLRWJAARISJKM-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 204.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.97
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', '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 3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride?

The IUPAC name of 3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride (CID 67601153) is 3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride.

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

The canonical SMILES for 3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C2(C)NC(=O)N(CC(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)C2=O)cc1.

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

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

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

3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride has a molecular weight of 546.97 g/mol, XLogP of 0.66, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 67601153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).