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

C17H33N7O7S — CID 18255220

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18255220) has the molecular formula C17H33N7O7S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18255220
• Molecular Formula: C17H33N7O7S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.22
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(C)O)C(=O)O
• InChI: InChI=1S/C17H33N7O7S/c1-7(25)11(15(29)24-12(8(2)26)16(30)31)23-14(28)10(4-3-5-21-17(19)20)22-13(27)9(18)6-32/h7-12,25-26,32H,3-6,18H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)(H,30,31)(H4,19,20,21)
• InChIKey: SVARMSVPWHFZEE-UHFFFAOYSA-N
• XLogP: -4.40
• TPSA: 255.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	-4.40
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-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (CID 18255220) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is SVARMSVPWHFZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O7S/c1-7(25)11(15(29)24-12(8(2)26)16(30)31)23-14(28)10(4-3-5-21-17(19)20)22-13(27)9(18)6-32/h7-12,25-26,32H,3-6,18H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)(H,30,31)(H4,19,20,21).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 479.56 g/mol, XLogP of -4.40, 14 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18255220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).