2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid

C19H33N9O5S — CID 18495458

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18495458) has the molecular formula C19H33N9O5S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18495458
• Molecular Formula: C19H33N9O5S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.23
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H33N9O5S/c1-34-6-4-14(18(32)33)28-17(31)13(3-2-5-24-19(21)22)27-15(29)9-25-16(30)12(20)7-11-8-23-10-26-11/h8,10,12-14H,2-7,9,20H2,1H3,(H,23,26)(H,25,30)(H,27,29)(H,28,31)(H,32,33)(H4,21,22,24)
• InChIKey: PJVLCRSHAFEDAL-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 243.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	-2.74
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 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18495458) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is PJVLCRSHAFEDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N9O5S/c1-34-6-4-14(18(32)33)28-17(31)13(3-2-5-24-19(21)22)27-15(29)9-25-16(30)12(20)7-11-8-23-10-26-11/h8,10,12-14H,2-7,9,20H2,1H3,(H,23,26)(H,25,30)(H,27,29)(H,28,31)(H,32,33)(H4,21,22,24).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 499.60 g/mol, XLogP of -2.74, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18495458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).