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

C24H35N9O6 — CID 19942451

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

4-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 19942451) has the molecular formula C24H35N9O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 19942451
• Molecular Formula: C24H35N9O6
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.27
• IUPAC Name: 4-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C24H35N9O6/c1-12(20(35)33-18(23(38)39)10-19(26)34)31-22(37)17(7-4-8-29-24(27)28)32-21(36)15(25)9-13-11-30-16-6-3-2-5-14(13)16/h2-3,5-6,11-12,15,17-18,30H,4,7-10,25H2,1H3,(H2,26,34)(H,31,37)(H,32,36)(H,33,35)(H,38,39)(H4,27,28,29)
• InChIKey: TUWBZRUFMUTDDQ-UHFFFAOYSA-N
• XLogP: -2.47
• TPSA: 273.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	9
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 4-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 19942451) is 4-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid.

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

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

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

The InChIKey is TUWBZRUFMUTDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N9O6/c1-12(20(35)33-18(23(38)39)10-19(26)34)31-22(37)17(7-4-8-29-24(27)28)32-21(36)15(25)9-13-11-30-16-6-3-2-5-14(13)16/h2-3,5-6,11-12,15,17-18,30H,4,7-10,25H2,1H3,(H2,26,34)(H,31,37)(H,32,36)(H,33,35)(H,38,39)(H4,27,28,29).

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

4-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 545.60 g/mol, XLogP of -2.47, 15 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 19942451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).