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

C18H36N10O5S — CID 18240996

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 18240996) has the molecular formula C18H36N10O5S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• PubChem CID: 18240996
• Molecular Formula: C18H36N10O5S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.26
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CS)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H36N10O5S/c1-9(16(32)33)26-15(31)12(8-34)28-14(30)11(5-3-7-25-18(22)23)27-13(29)10(19)4-2-6-24-17(20)21/h9-12,34H,2-8,19H2,1H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)(H4,20,21,24)(H4,22,23,25)
• InChIKey: ATPHUTYSLZZXQF-UHFFFAOYSA-N
• XLogP: -4.09
• TPSA: 279.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	10
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]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 18240996) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

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

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

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

The InChIKey is ATPHUTYSLZZXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N10O5S/c1-9(16(32)33)26-15(31)12(8-34)28-14(30)11(5-3-7-25-18(22)23)27-13(29)10(19)4-2-6-24-17(20)21/h9-12,34H,2-8,19H2,1H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)(H4,20,21,24)(H4,22,23,25).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 504.62 g/mol, XLogP of -4.09, 16 rotatable bonds, 10 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]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18240996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).