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

C22H32N8O5S — CID 18257616

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18257616) has the molecular formula C22H32N8O5S and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18257616
• Molecular Formula: C22H32N8O5S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.22
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C22H32N8O5S/c23-14(11-36)19(32)28-10-18(31)29-17(8-12-9-27-15-5-2-1-4-13(12)15)20(33)30-16(21(34)35)6-3-7-26-22(24)25/h1-2,4-5,9,14,16-17,27,36H,3,6-8,10-11,23H2,(H,28,32)(H,29,31)(H,30,33)(H,34,35)(H4,24,25,26)
• InChIKey: SUNUNRSTWUSFFA-UHFFFAOYSA-N
• XLogP: -1.81
• TPSA: 230.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	-1.81
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]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18257616) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is SUNUNRSTWUSFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O5S/c23-14(11-36)19(32)28-10-18(31)29-17(8-12-9-27-15-5-2-1-4-13(12)15)20(33)30-16(21(34)35)6-3-7-26-22(24)25/h1-2,4-5,9,14,16-17,27,36H,3,6-8,10-11,23H2,(H,28,32)(H,29,31)(H,30,33)(H,34,35)(H4,24,25,26).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 520.62 g/mol, XLogP of -1.81, 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]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18257616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).