3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C22H28N8O8 — CID 22993648

About 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 22993648) has the molecular formula C22H28N8O8 and a molecular weight of 532.51 g/mol. Its IUPAC name is 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 22993648
• Molecular Formula: C22H28N8O8
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.20
• IUPAC Name: 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(CN1C(=O)CN(CCC(=O)NNC2=NCCN2)C1=O)NCC(NC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H28N8O8/c31-16(27-28-20-23-7-8-24-20)6-9-29-12-18(33)30(22(29)37)11-17(32)25-10-15(19(34)35)26-21(36)38-13-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,25,32)(H,26,36)(H,27,31)(H,34,35)(H2,23,24,28)
• InChIKey: OGHJEEYHENNNIA-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 210.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 22993648) is 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(CN1C(=O)CN(CCC(=O)NNC2=NCCN2)C1=O)NCC(NC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is OGHJEEYHENNNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O8/c31-16(27-28-20-23-7-8-24-20)6-9-29-12-18(33)30(22(29)37)11-17(32)25-10-15(19(34)35)26-21(36)38-13-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,25,32)(H,26,36)(H,27,31)(H,34,35)(H2,23,24,28).

What are the key properties of 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 532.51 g/mol, XLogP of -2.28, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22993648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).