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

C17H33N7O5S — CID 18234554

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

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18234554) has the molecular formula C17H33N7O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18234554
• Molecular Formula: C17H33N7O5S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.23
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(N)C(=O)NC(CS)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C
• InChI: InChI=1S/C17H33N7O5S/c1-8(2)12(24-14(26)11(7-30)23-13(25)9(3)18)15(27)22-10(16(28)29)5-4-6-21-17(19)20/h8-12,30H,4-7,18H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)(H4,19,20,21)
• InChIKey: DIBCAYFVTMWWNJ-UHFFFAOYSA-N
• XLogP: -2.49
• TPSA: 215.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	-2.49
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-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18234554) is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is DIBCAYFVTMWWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O5S/c1-8(2)12(24-14(26)11(7-30)23-13(25)9(3)18)15(27)22-10(16(28)29)5-4-6-21-17(19)20/h8-12,30H,4-7,18H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)(H4,19,20,21).

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

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 447.56 g/mol, XLogP of -2.49, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18234554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).