2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C18H35N7O5S2 — CID 18256262

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18256262) has the molecular formula C18H35N7O5S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18256262
• Molecular Formula: C18H35N7O5S2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.21
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CS)NC(=O)C(N)CS)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H35N7O5S2/c1-3-9(2)13(25-15(27)12(8-32)24-14(26)10(19)7-31)16(28)23-11(17(29)30)5-4-6-22-18(20)21/h9-13,31-32H,3-8,19H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)(H4,20,21,22)
• InChIKey: AYDFHEBTXYIAOI-UHFFFAOYSA-N
• XLogP: -2.19
• TPSA: 215.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	9
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-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18256262) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is AYDFHEBTXYIAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O5S2/c1-3-9(2)13(25-15(27)12(8-32)24-14(26)10(19)7-31)16(28)23-11(17(29)30)5-4-6-22-18(20)21/h9-13,31-32H,3-8,19H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)(H4,20,21,22).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 493.66 g/mol, XLogP of -2.19, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18256262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).