(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid

C54H94N6O16 — CID 158425340

About (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid

(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid (PubChem CID 158425340) has the molecular formula C54H94N6O16 and a molecular weight of 1083.37 g/mol. Its IUPAC name is (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 158425340
• Molecular Formula: C54H94N6O16
• Molecular Weight: 1083.37 g/mol
• Exact Mass: 1082.67
• IUPAC Name: (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid
• SMILES: CCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCC(=O)O.C[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C33H55N5O11.C21H39NO5/c1-2-6-27(39)8-5-13-46-15-17-48-23-32(43)37-12-14-47-16-18-49-22-31(42)36-11-4-3-7-25(29(40)9-10-33(44)45)19-30(41)28(34)20-26-21-35-24-38-26;1-18(21(26)27)22-19(23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(24)25/h21,24-25,28H,2-20,22-23,34H2,1H3,(H,35,38)(H,36,42)(H,37,43)(H,44,45);18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t25-,28+;18-/m10/s1
• InChIKey: HAZDQDFRBABEMT-GJGLCCHVSA-N
• XLogP: 5.81
• TPSA: 342.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 52
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1083.37
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid (CID 158425340) is (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid is CCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCC(=O)O.C[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid?

The InChIKey is HAZDQDFRBABEMT-GJGLCCHVSA-N. The full InChI is InChI=1S/C33H55N5O11.C21H39NO5/c1-2-6-27(39)8-5-13-46-15-17-48-23-32(43)37-12-14-47-16-18-49-22-31(42)36-11-4-3-7-25(29(40)9-10-33(44)45)19-30(41)28(34)20-26-21-35-24-38-26;1-18(21(26)27)22-19(23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(24)25/h21,24-25,28H,2-20,22-23,34H2,1H3,(H,35,38)(H,36,42)(H,37,43)(H,44,45);18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t25-,28+;18-/m10/s1.

What are the key properties of (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid?

(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1083.37 g/mol, XLogP of 5.81, 52 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 158425340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).