4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C22H41N7O7S — CID 18266058

About 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18266058) has the molecular formula C22H41N7O7S and a molecular weight of 547.68 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18266058
• Molecular Formula: C22H41N7O7S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.28
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)O
• InChI: InChI=1S/C22H41N7O7S/c1-4-12(2)17(29-18(32)13(23)7-8-16(30)31)20(34)27-14(6-5-10-26-22(24)25)19(33)28-15(21(35)36)9-11-37-3/h12-15,17H,4-11,23H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36)(H4,24,25,26)
• InChIKey: CLSYSFSRPBGZCA-UHFFFAOYSA-N
• XLogP: -1.43
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	8
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 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18266058) is 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is CLSYSFSRPBGZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O7S/c1-4-12(2)17(29-18(32)13(23)7-8-16(30)31)20(34)27-14(6-5-10-26-22(24)25)19(33)28-15(21(35)36)9-11-37-3/h12-15,17H,4-11,23H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36)(H4,24,25,26).

What are the key properties of 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 547.68 g/mol, XLogP of -1.43, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18266058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).