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

C25H38N8O5S — CID 19942461

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

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 19942461) has the molecular formula C25H38N8O5S and a molecular weight of 562.70 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 19942461
• Molecular Formula: C25H38N8O5S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.27
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H38N8O5S/c1-14(21(34)33-20(24(37)38)9-11-39-2)31-23(36)19(8-5-10-29-25(27)28)32-22(35)17(26)12-15-13-30-18-7-4-3-6-16(15)18/h3-4,6-7,13-14,17,19-20,30H,5,8-12,26H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38)(H4,27,28,29)
• InChIKey: XLJCRUVLZNXRMG-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 230.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	8
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-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 19942461) is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

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

The canonical SMILES for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is XLJCRUVLZNXRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O5S/c1-14(21(34)33-20(24(37)38)9-11-39-2)31-23(36)19(8-5-10-29-25(27)28)32-22(35)17(26)12-15-13-30-18-7-4-3-6-16(15)18/h3-4,6-7,13-14,17,19-20,30H,5,8-12,26H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38)(H4,27,28,29).

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

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 562.70 g/mol, XLogP of -0.60, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19942461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).