2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

C21H33N7O5S2 — CID 18245761

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18245761) has the molecular formula C21H33N7O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18245761
• Molecular Formula: C21H33N7O5S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.20
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H33N7O5S2/c22-13(7-4-8-25-21(23)24)17(29)26-14(9-12-5-2-1-3-6-12)18(30)27-15(10-34)19(31)28-16(11-35)20(32)33/h1-3,5-6,13-16,34-35H,4,7-11,22H2,(H,26,29)(H,27,30)(H,28,31)(H,32,33)(H4,23,24,25)
• InChIKey: ZBBQDCHTFOGRPE-UHFFFAOYSA-N
• XLogP: -1.99
• TPSA: 215.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 18245761) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid is NC(N)=NCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is ZBBQDCHTFOGRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O5S2/c22-13(7-4-8-25-21(23)24)17(29)26-14(9-12-5-2-1-3-6-12)18(30)27-15(10-34)19(31)28-16(11-35)20(32)33/h1-3,5-6,13-16,34-35H,4,7-11,22H2,(H,26,29)(H,27,30)(H,28,31)(H,32,33)(H4,23,24,25).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 527.67 g/mol, XLogP of -1.99, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18245761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).