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

C29H38N8O5S — CID 18259710

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18259710) has the molecular formula C29H38N8O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18259710
• Molecular Formula: C29H38N8O5S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.27
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H38N8O5S/c30-20(16-43)25(38)36-23(13-17-7-2-1-3-8-17)27(40)35-22(11-6-12-33-29(31)32)26(39)37-24(28(41)42)14-18-15-34-21-10-5-4-9-19(18)21/h1-5,7-10,15,20,22-24,34,43H,6,11-14,16,30H2,(H,35,40)(H,36,38)(H,37,39)(H,41,42)(H4,31,32,33)
• InChIKey: PSLRVEMTXJGYTA-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 230.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	-0.20
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-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18259710) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is PSLRVEMTXJGYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O5S/c30-20(16-43)25(38)36-23(13-17-7-2-1-3-8-17)27(40)35-22(11-6-12-33-29(31)32)26(39)37-24(28(41)42)14-18-15-34-21-10-5-4-9-19(18)21/h1-5,7-10,15,20,22-24,34,43H,6,11-14,16,30H2,(H,35,40)(H,36,38)(H,37,39)(H,41,42)(H4,31,32,33).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 610.74 g/mol, XLogP of -0.20, 16 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-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18259710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).