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

C17H32N8O6S2 — CID 18242232

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

2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18242232) has the molecular formula C17H32N8O6S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18242232
• Molecular Formula: C17H32N8O6S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(CS)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H32N8O6S2/c18-8(2-1-5-22-17(20)21)13(27)24-10(6-32)15(29)23-9(3-4-12(19)26)14(28)25-11(7-33)16(30)31/h8-11,32-33H,1-7,18H2,(H2,19,26)(H,23,29)(H,24,27)(H,25,28)(H,30,31)(H4,20,21,22)
• InChIKey: DMPOXABQGJWQBC-UHFFFAOYSA-N
• XLogP: -3.97
• TPSA: 258.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (CID 18242232) is 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is DMPOXABQGJWQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N8O6S2/c18-8(2-1-5-22-17(20)21)13(27)24-10(6-32)15(29)23-9(3-4-12(19)26)14(28)25-11(7-33)16(30)31/h8-11,32-33H,1-7,18H2,(H2,19,26)(H,23,29)(H,24,27)(H,25,28)(H,30,31)(H4,20,21,22).

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

2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 508.63 g/mol, XLogP of -3.97, 16 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18242232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).