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

C29H38N8O5S — CID 19943679

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 19943679) has the molecular formula C29H38N8O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 19943679
• Molecular Formula: C29H38N8O5S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.27
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C29H38N8O5S/c30-20(14-18-15-34-21-10-5-4-9-19(18)21)25(38)37-24(16-43)27(40)35-22(11-6-12-33-29(31)32)26(39)36-23(28(41)42)13-17-7-2-1-3-8-17/h1-5,7-10,15,20,22-24,34,43H,6,11-14,16,30H2,(H,35,40)(H,36,39)(H,37,38)(H,41,42)(H4,31,32,33)
• InChIKey: AXLFUWUNPGGHSZ-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-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (CID 19943679) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

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

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

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

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

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic 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-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 19943679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).