(2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen

C45H82N4O10 — CID 159926264

About (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen

(2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen (PubChem CID 159926264) has the molecular formula C45H82N4O10 and a molecular weight of 839.17 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen
• PubChem CID: 159926264
• Molecular Formula: C45H82N4O10
• Molecular Weight: 839.17 g/mol
• Exact Mass: 838.60
• IUPAC Name: (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen
• SMILES: CCCCCCCCCCCCCCCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CCCCC[C@H](CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O.[H][H]
• InChI: InChI=1S/C45H80N4O10.H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-40(50)24-20-26-56-28-31-59-36-44(53)48-25-27-57-29-30-58-35-41(51)23-19-16-17-21-38(45(54)55)32-43(52)42(46)33-39-34-47-37-49-39;/h34,37-38,42H,2-33,35-36,46H2,1H3,(H,47,49)(H,48,53)(H,54,55);1H/t38-,42+;/m1./s1
• InChIKey: NZAXRJBANSXWDE-YEZHOWSFSA-N
• XLogP: 7.50
• TPSA: 209.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.17
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen?

The IUPAC name of (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen (CID 159926264) is (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen.

What is the SMILES notation for (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen?

The canonical SMILES for (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen is CCCCCCCCCCCCCCCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CCCCC[C@H](CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O.[H][H].

What is the InChIKey of (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen?

The InChIKey is NZAXRJBANSXWDE-YEZHOWSFSA-N. The full InChI is InChI=1S/C45H80N4O10.H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-40(50)24-20-26-56-28-31-59-36-44(53)48-25-27-57-29-30-58-35-41(51)23-19-16-17-21-38(45(54)55)32-43(52)42(46)33-39-34-47-37-49-39;/h34,37-38,42H,2-33,35-36,46H2,1H3,(H,47,49)(H,48,53)(H,54,55);1H/t38-,42+;/m1./s1.

What are the key properties of (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen?

(2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen has a molecular weight of 839.17 g/mol, XLogP of 7.50, 45 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen is sourced from PubChem (CID 159926264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).