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

C14H27N7O5S — CID 18218676

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

5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18218676) has the molecular formula C14H27N7O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18218676
• Molecular Formula: C14H27N7O5S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.18
• IUPAC Name: 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(CS)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C14H27N7O5S/c15-7(2-1-5-19-14(17)18)11(23)21-9(6-27)12(24)20-8(13(25)26)3-4-10(16)22/h7-9,27H,1-6,15H2,(H2,16,22)(H,20,24)(H,21,23)(H,25,26)(H4,17,18,19)
• InChIKey: QIWYWCYNUMJBTC-UHFFFAOYSA-N
• XLogP: -3.38
• TPSA: 229.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	-3.38
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 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 18218676) is 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is QIWYWCYNUMJBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N7O5S/c15-7(2-1-5-19-14(17)18)11(23)21-9(6-27)12(24)20-8(13(25)26)3-4-10(16)22/h7-9,27H,1-6,15H2,(H2,16,22)(H,20,24)(H,21,23)(H,25,26)(H4,17,18,19).

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

5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 405.48 g/mol, XLogP of -3.38, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18218676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).