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

C23H34N8O5S — CID 18234211

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

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18234211) has the molecular formula C23H34N8O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18234211
• Molecular Formula: C23H34N8O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(N)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C23H34N8O5S/c1-12(24)19(32)31-18(11-37)21(34)29-16(7-4-8-27-23(25)26)20(33)30-17(22(35)36)9-13-10-28-15-6-3-2-5-14(13)15/h2-3,5-6,10,12,16-18,28,37H,4,7-9,11,24H2,1H3,(H,29,34)(H,30,33)(H,31,32)(H,35,36)(H4,25,26,27)
• InChIKey: SEOQAKNATPTNJV-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-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18234211) is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

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

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

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic 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-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18234211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).