5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C18H33N5O7S — CID 18258400

About 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18258400) has the molecular formula C18H33N5O7S and a molecular weight of 463.56 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18258400
• Molecular Formula: C18H33N5O7S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.21
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CS)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O
• InChI: InChI=1S/C18H33N5O7S/c1-4-8(2)13(22-15(26)10(19)7-31)16(27)23-14(9(3)24)17(28)21-11(18(29)30)5-6-12(20)25/h8-11,13-14,24,31H,4-7,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)
• InChIKey: IUACKELAVNVVIS-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 18258400) is 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is IUACKELAVNVVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7S/c1-4-8(2)13(22-15(26)10(19)7-31)16(27)23-14(9(3)24)17(28)21-11(18(29)30)5-6-12(20)25/h8-11,13-14,24,31H,4-7,19H2,1-3H3,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30).

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

5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 463.56 g/mol, XLogP of -2.53, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18258400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).