2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

C17H29N7O8S — CID 22701492

About 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22701492) has the molecular formula C17H29N7O8S and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22701492
• Molecular Formula: C17H29N7O8S
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.18
• IUPAC Name: 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H29N7O8S/c18-7(1-3-11(19)25)14(28)23-9(5-13(21)27)16(30)22-8(2-4-12(20)26)15(29)24-10(6-33)17(31)32/h7-10,33H,1-6,18H2,(H2,19,25)(H2,20,26)(H2,21,27)(H,22,30)(H,23,28)(H,24,29)(H,31,32)
• InChIKey: LVPYVXCJNVOIEM-UHFFFAOYSA-N
• XLogP: -4.81
• TPSA: 279.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (CID 22701492) is 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is LVPYVXCJNVOIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O8S/c18-7(1-3-11(19)25)14(28)23-9(5-13(21)27)16(30)22-8(2-4-12(20)26)15(29)24-10(6-33)17(31)32/h7-10,33H,1-6,18H2,(H2,19,25)(H2,20,26)(H2,21,27)(H,22,30)(H,23,28)(H,24,29)(H,31,32).

What are the key properties of 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 491.53 g/mol, XLogP of -4.81, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22701492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).