(3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid

C22H29N7O8 — CID 54203540

About (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid (PubChem CID 54203540) has the molecular formula C22H29N7O8 and a molecular weight of 519.52 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid
• PubChem CID: 54203540
• Molecular Formula: C22H29N7O8
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.21
• IUPAC Name: (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](Cc1ccccc1)C(=O)O)n1c(O)c(CCCN=C(N)N)[nH]c1=O
• InChI: InChI=1S/C22H29N7O8/c1-12(30)26-15(11-17(31)32)19(34)28(16(20(35)36)10-13-6-3-2-4-7-13)29-18(33)14(27-22(29)37)8-5-9-25-21(23)24/h2-4,6-7,15-16,33H,5,8-11H2,1H3,(H,26,30)(H,27,37)(H,31,32)(H,35,36)(H4,23,24,25)/t15-,16-/m0/s1
• InChIKey: PQXJKLHHVKAFCK-HOTGVXAUSA-N
• XLogP: -1.77
• TPSA: 246.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid (CID 54203540) is (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](Cc1ccccc1)C(=O)O)n1c(O)c(CCCN=C(N)N)[nH]c1=O.

What is the InChIKey of (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid?

The InChIKey is PQXJKLHHVKAFCK-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H29N7O8/c1-12(30)26-15(11-17(31)32)19(34)28(16(20(35)36)10-13-6-3-2-4-7-13)29-18(33)14(27-22(29)37)8-5-9-25-21(23)24/h2-4,6-7,15-16,33H,5,8-11H2,1H3,(H,26,30)(H,27,37)(H,31,32)(H,35,36)(H4,23,24,25)/t15-,16-/m0/s1.

What are the key properties of (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid?

(3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 519.52 g/mol, XLogP of -1.77, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54203540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).