2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C20H31N7O5S — CID 18242261

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 18242261) has the molecular formula C20H31N7O5S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18242261
• Molecular Formula: C20H31N7O5S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.21
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H31N7O5S/c21-13(7-4-8-24-20(22)23)17(29)27-15(11-33)18(30)25-10-16(28)26-14(19(31)32)9-12-5-2-1-3-6-12/h1-3,5-6,13-15,33H,4,7-11,21H2,(H,25,30)(H,26,28)(H,27,29)(H,31,32)(H4,22,23,24)
• InChIKey: GOCZMORSXKNQSP-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 215.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	8
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-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 18242261) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is GOCZMORSXKNQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O5S/c21-13(7-4-8-24-20(22)23)17(29)27-15(11-33)18(30)25-10-16(28)26-14(19(31)32)9-12-5-2-1-3-6-12/h1-3,5-6,13-15,33H,4,7-11,21H2,(H,25,30)(H,26,28)(H,27,29)(H,31,32)(H4,22,23,24).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 481.58 g/mol, XLogP of -2.29, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18242261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).