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

C24H26N6O7 — CID 70246084

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

3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 70246084) has the molecular formula C24H26N6O7 and a molecular weight of 510.51 g/mol. Its IUPAC name is 3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 70246084
• Molecular Formula: C24H26N6O7
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.19
• IUPAC Name: 3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: [H]/N=C(\N)c1ccc(C[C@@H]2NC(=O)N(CC(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)C2=O)cc1
• InChI: InChI=1S/C24H26N6O7/c25-20(26)16-8-6-14(7-9-16)10-17-21(32)30(23(35)28-17)12-19(31)27-11-18(22(33)34)29-24(36)37-13-15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,31)(H,28,35)(H,29,36)(H,33,34)/t17-,18?/m0/s1
• InChIKey: IFCXBYVHENTBMW-ZENAZSQFSA-N
• XLogP: -0.07
• TPSA: 204.01 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	510.51
LogP ≤ 5	-0.07
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-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 70246084) is 3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

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

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

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

The InChIKey is IFCXBYVHENTBMW-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H26N6O7/c25-20(26)16-8-6-14(7-9-16)10-17-21(32)30(23(35)28-17)12-19(31)27-11-18(22(33)34)29-24(36)37-13-15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,31)(H,28,35)(H,29,36)(H,33,34)/t17-,18?/m0/s1.

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

3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 510.51 g/mol, XLogP of -0.07, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70246084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).