(2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid

C17H26N4O8 — CID 75204116

About (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid

(2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 75204116) has the molecular formula C17H26N4O8 and a molecular weight of 414.42 g/mol. Its IUPAC name is (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid
• PubChem CID: 75204116
• Molecular Formula: C17H26N4O8
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.18
• IUPAC Name: (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid
• SMILES: NCCCC[C@@H](C(=O)O)N1C(=O)C[C@H](C(=O)[C@H](CCC(=O)O)NC(=O)CN)C1=O
• InChI: InChI=1S/C17H26N4O8/c18-6-2-1-3-11(17(28)29)21-13(23)7-9(16(21)27)15(26)10(4-5-14(24)25)20-12(22)8-19/h9-11H,1-8,18-19H2,(H,20,22)(H,24,25)(H,28,29)/t9-,10+,11+/m1/s1
• InChIKey: ZWUUHJXWDMBINR-VWYCJHECSA-N
• XLogP: -2.18
• TPSA: 210.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 75204116) is (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid is NCCCC[C@@H](C(=O)O)N1C(=O)C[C@H](C(=O)[C@H](CCC(=O)O)NC(=O)CN)C1=O.

What is the InChIKey of (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid?

The InChIKey is ZWUUHJXWDMBINR-VWYCJHECSA-N. The full InChI is InChI=1S/C17H26N4O8/c18-6-2-1-3-11(17(28)29)21-13(23)7-9(16(21)27)15(26)10(4-5-14(24)25)20-12(22)8-19/h9-11H,1-8,18-19H2,(H,20,22)(H,24,25)(H,28,29)/t9-,10+,11+/m1/s1.

What are the key properties of (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid?

(2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 414.42 g/mol, XLogP of -2.18, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 75204116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).