2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

C24H36N8O6S — CID 18261306

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18261306) has the molecular formula C24H36N8O6S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18261306
• Molecular Formula: C24H36N8O6S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.25
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C24H36N8O6S/c1-12(33)19(23(37)38)32-21(35)17(7-4-8-28-24(26)27)30-22(36)18(31-20(34)15(25)11-39)9-13-10-29-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17-19,29,33,39H,4,7-9,11,25H2,1H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H4,26,27,28)
• InChIKey: RBLZWFYEASLGMN-UHFFFAOYSA-N
• XLogP: -2.06
• TPSA: 251.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	-2.06
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (CID 18261306) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is RBLZWFYEASLGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8O6S/c1-12(33)19(23(37)38)32-21(35)17(7-4-8-28-24(26)27)30-22(36)18(31-20(34)15(25)11-39)9-13-10-29-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17-19,29,33,39H,4,7-9,11,25H2,1H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H4,26,27,28).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 564.67 g/mol, XLogP of -2.06, 15 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18261306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).