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

C21H33N7O5S — CID 18240613

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

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18240613) has the molecular formula C21H33N7O5S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18240613
• Molecular Formula: C21H33N7O5S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.23
• IUPAC Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H33N7O5S/c1-12(26-18(30)14(22)8-5-9-25-21(23)24)17(29)28-16(11-34)19(31)27-15(20(32)33)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-16,34H,5,8-11,22H2,1H3,(H,26,30)(H,27,31)(H,28,29)(H,32,33)(H4,23,24,25)
• InChIKey: QPEBZAUUWXRAPI-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 215.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	-1.90
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]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (CID 18240613) is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is QPEBZAUUWXRAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O5S/c1-12(26-18(30)14(22)8-5-9-25-21(23)24)17(29)28-16(11-34)19(31)27-15(20(32)33)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-16,34H,5,8-11,22H2,1H3,(H,26,30)(H,27,31)(H,28,29)(H,32,33)(H4,23,24,25).

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

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 495.61 g/mol, XLogP of -1.90, 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]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18240613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).