(2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide

C45H81N5O7 — CID 91444733

About (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide

(2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide (PubChem CID 91444733) has the molecular formula C45H81N5O7 and a molecular weight of 804.17 g/mol. Its IUPAC name is (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide.

Molecular Properties

• Compound Name: (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide
• PubChem CID: 91444733
• Molecular Formula: C45H81N5O7
• Molecular Weight: 804.17 g/mol
• Exact Mass: 803.61
• IUPAC Name: (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)CCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C45H81N5O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-39(51)26-23-28-56-29-30-57-35-43(54)49-27-22-21-24-37(44(47)55)31-42(53)45(2,3)33-41(52)40(46)32-38-34-48-36-50-38/h34,36-37,40H,4-33,35,46H2,1-3H3,(H2,47,55)(H,48,50)(H,49,54)/t37-,40+/m1/s1
• InChIKey: WOEYKUJOSJHQFD-PJKFIHJXSA-N
• XLogP: 8.04
• TPSA: 196.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.17
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide?

The IUPAC name of (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide (CID 91444733) is (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide.

What is the SMILES notation for (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide?

The canonical SMILES for (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide is CCCCCCCCCCCCCCCCCCCC(=O)CCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide?

The InChIKey is WOEYKUJOSJHQFD-PJKFIHJXSA-N. The full InChI is InChI=1S/C45H81N5O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-39(51)26-23-28-56-29-30-57-35-43(54)49-27-22-21-24-37(44(47)55)31-42(53)45(2,3)33-41(52)40(46)32-38-34-48-36-50-38/h34,36-37,40H,4-33,35,46H2,1-3H3,(H2,47,55)(H,48,50)(H,49,54)/t37-,40+/m1/s1.

What are the key properties of (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide?

(2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide has a molecular weight of 804.17 g/mol, XLogP of 8.04, 41 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide is sourced from PubChem (CID 91444733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).