4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C20H33N9O7S — CID 18494709

About 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18494709) has the molecular formula C20H33N9O7S and a molecular weight of 543.61 g/mol. Its IUPAC name is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18494709
• Molecular Formula: C20H33N9O7S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.22
• IUPAC Name: 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H33N9O7S/c21-11(6-10-7-24-9-26-10)16(32)27-12(3-4-15(30)31)17(33)29-14(8-37)18(34)28-13(19(35)36)2-1-5-25-20(22)23/h7,9,11-14,37H,1-6,8,21H2,(H,24,26)(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36)(H4,22,23,25)
• InChIKey: DMHJZWWUFVWKAV-UHFFFAOYSA-N
• XLogP: -3.33
• TPSA: 281.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	-3.33
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 18494709) is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is DMHJZWWUFVWKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N9O7S/c21-11(6-10-7-24-9-26-10)16(32)27-12(3-4-15(30)31)17(33)29-14(8-37)18(34)28-13(19(35)36)2-1-5-25-20(22)23/h7,9,11-14,37H,1-6,8,21H2,(H,24,26)(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36)(H4,22,23,25).

What are the key properties of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 543.61 g/mol, XLogP of -3.33, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18494709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).