3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C25H36N8O8 — CID 19943282

About 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 19943282) has the molecular formula C25H36N8O8 and a molecular weight of 576.61 g/mol. Its IUPAC name is 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 19943282
• Molecular Formula: C25H36N8O8
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.27
• IUPAC Name: 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H36N8O8/c1-12(34)20(24(40)41)33-22(38)17(7-4-8-29-25(27)28)31-23(39)18(10-19(35)36)32-21(37)15(26)9-13-11-30-16-6-3-2-5-14(13)16/h2-3,5-6,11-12,15,17-18,20,30,34H,4,7-10,26H2,1H3,(H,31,39)(H,32,37)(H,33,38)(H,35,36)(H,40,41)(H4,27,28,29)
• InChIKey: SHRUFRXIUOPLTL-UHFFFAOYSA-N
• XLogP: -2.51
• TPSA: 288.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	10
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 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 19943282) is 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is SHRUFRXIUOPLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O8/c1-12(34)20(24(40)41)33-22(38)17(7-4-8-29-25(27)28)31-23(39)18(10-19(35)36)32-21(37)15(26)9-13-11-30-16-6-3-2-5-14(13)16/h2-3,5-6,11-12,15,17-18,20,30,34H,4,7-10,26H2,1H3,(H,31,39)(H,32,37)(H,33,38)(H,35,36)(H,40,41)(H4,27,28,29).

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

3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 576.61 g/mol, XLogP of -2.51, 16 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19943282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).