3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C20H31N9O9 — CID 18241777

About 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18241777) has the molecular formula C20H31N9O9 and a molecular weight of 541.52 g/mol. Its IUPAC name is 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18241777
• Molecular Formula: C20H31N9O9
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.22
• IUPAC Name: 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H31N9O9/c21-10(2-1-3-25-20(22)23)16(34)27-11(5-14(30)31)17(35)28-12(6-15(32)33)18(36)29-13(19(37)38)4-9-7-24-8-26-9/h7-8,10-13H,1-6,21H2,(H,24,26)(H,27,34)(H,28,35)(H,29,36)(H,30,31)(H,32,33)(H,37,38)(H4,22,23,25)
• InChIKey: ZQIVCTZQKTZLLX-UHFFFAOYSA-N
• XLogP: -4.18
• TPSA: 318.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18241777) is 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(N)=NCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is ZQIVCTZQKTZLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N9O9/c21-10(2-1-3-25-20(22)23)16(34)27-11(5-14(30)31)17(35)28-12(6-15(32)33)18(36)29-13(19(37)38)4-9-7-24-8-26-9/h7-8,10-13H,1-6,21H2,(H,24,26)(H,27,34)(H,28,35)(H,29,36)(H,30,31)(H,32,33)(H,37,38)(H4,22,23,25).

What are the key properties of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 541.52 g/mol, XLogP of -4.18, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18241777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).