2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide

C26H42N8O7 — CID 175176583

About 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide

2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide (PubChem CID 175176583) has the molecular formula C26H42N8O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide
• PubChem CID: 175176583
• Molecular Formula: C26H42N8O7
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.32
• IUPAC Name: 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide
• SMILES: Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCN=[N+]=[N-])C(C)C)cc1
• InChI: InChI=1S/C26H42N8O7/c1-18(2)23(33-22(35)17-41-16-15-40-14-13-39-12-11-30-34-28)25(37)32-21(5-4-10-29-26(27)38)24(36)31-20-8-6-19(3)7-9-20/h6-9,18,21,23H,4-5,10-17H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)(H3,27,29,38)
• InChIKey: IHEPOBRJZKKDOX-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 218.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide?

The IUPAC name of 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide (CID 175176583) is 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide.

What is the SMILES notation for 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide?

The canonical SMILES for 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide is Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCN=[N+]=[N-])C(C)C)cc1.

What is the InChIKey of 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide?

The InChIKey is IHEPOBRJZKKDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N8O7/c1-18(2)23(33-22(35)17-41-16-15-40-14-13-39-12-11-30-34-28)25(37)32-21(5-4-10-29-26(27)38)24(36)31-20-8-6-19(3)7-9-20/h6-9,18,21,23H,4-5,10-17H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)(H3,27,29,38).

What are the key properties of 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide?

2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide has a molecular weight of 578.67 g/mol, XLogP of 1.37, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide is sourced from PubChem (CID 175176583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).