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

C23H34N8O5S — CID 18261271

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18261271) has the molecular formula C23H34N8O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18261271
• Molecular Formula: C23H34N8O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CS)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C23H34N8O5S/c1-12(19(32)30-17(22(35)36)7-4-8-27-23(25)26)29-21(34)18(31-20(33)15(24)11-37)9-13-10-28-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17-18,28,37H,4,7-9,11,24H2,1H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)(H4,25,26,27)
• InChIKey: JFGYCMWXSZBKCE-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 230.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	-1.42
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'}, {'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]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 18261271) is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is JFGYCMWXSZBKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O5S/c1-12(19(32)30-17(22(35)36)7-4-8-27-23(25)26)29-21(34)18(31-20(33)15(24)11-37)9-13-10-28-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17-18,28,37H,4,7-9,11,24H2,1H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)(H4,25,26,27).

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 534.64 g/mol, XLogP of -1.42, 14 rotatable bonds, 9 hydrogen bond donors, and 7 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]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18261271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).