(2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide

C26H45N5O8 — CID 58214525

About (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide

(2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide (PubChem CID 58214525) has the molecular formula C26H45N5O8 and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide
• PubChem CID: 58214525
• Molecular Formula: C26H45N5O8
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.33
• IUPAC Name: (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide
• SMILES: CCOCCOCC(=O)CCCOCCOCC(=O)NCCCC[C@H](NCC(=O)CCc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C26H45N5O8/c1-2-36-12-14-38-18-23(33)6-5-11-37-13-15-39-19-25(34)29-10-4-3-7-24(26(27)35)30-17-22(32)9-8-21-16-28-20-31-21/h16,20,24,30H,2-15,17-19H2,1H3,(H2,27,35)(H,28,31)(H,29,34)/t24-/m0/s1
• InChIKey: NOARQMVKNVSAJU-DEOSSOPVSA-N
• XLogP: 0.08
• TPSA: 183.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide?

The IUPAC name of (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide (CID 58214525) is (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide?

The canonical SMILES for (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide is CCOCCOCC(=O)CCCOCCOCC(=O)NCCCC[C@H](NCC(=O)CCc1cnc[nH]1)C(N)=O.

What is the InChIKey of (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide?

The InChIKey is NOARQMVKNVSAJU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H45N5O8/c1-2-36-12-14-38-18-23(33)6-5-11-37-13-15-39-19-25(34)29-10-4-3-7-24(26(27)35)30-17-22(32)9-8-21-16-28-20-31-21/h16,20,24,30H,2-15,17-19H2,1H3,(H2,27,35)(H,28,31)(H,29,34)/t24-/m0/s1.

What are the key properties of (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide?

(2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide has a molecular weight of 555.67 g/mol, XLogP of 0.08, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[2-[2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-2-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]hexanamide is sourced from PubChem (CID 58214525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).