2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid

C16H31N7O5S — CID 18245420

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18245420) has the molecular formula C16H31N7O5S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 18245420
• Molecular Formula: C16H31N7O5S
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.21
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)NC(C)C(=O)O
• InChI: InChI=1S/C16H31N7O5S/c1-9(15(27)28)22-12(24)8-21-14(26)11(5-7-29-2)23-13(25)10(17)4-3-6-20-16(18)19/h9-11H,3-8,17H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H4,18,19,20)
• InChIKey: RLRQNQVQKYEXSB-UHFFFAOYSA-N
• XLogP: -2.69
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid (CID 18245420) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid is CSCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is RLRQNQVQKYEXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7O5S/c1-9(15(27)28)22-12(24)8-21-14(26)11(5-7-29-2)23-13(25)10(17)4-3-6-20-16(18)19/h9-11H,3-8,17H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H4,18,19,20).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 433.54 g/mol, XLogP of -2.69, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18245420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).