[4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate

C26H41N7O7 — CID 157398042

About [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate

[4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate (PubChem CID 157398042) has the molecular formula C26H41N7O7 and a molecular weight of 563.66 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
• PubChem CID: 157398042
• Molecular Formula: C26H41N7O7
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.31
• IUPAC Name: [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
• SMILES: CC(C)C(CC(=O)CCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1
• InChI: InChI=1S/C26H41N7O7/c1-18(2)23(16-22(34)8-12-38-14-15-39-13-11-30-33-28)25(36)31-19(3)24(35)32-21-6-4-20(5-7-21)17-40-26(37)29-10-9-27/h4-7,18-19,23H,8-17,27H2,1-3H3,(H,29,37)(H,31,36)(H,32,35)/t19-,23?/m0/s1
• InChIKey: BMURQVCOKLZVMU-HSTJUUNISA-N
• XLogP: 2.28
• TPSA: 206.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate (CID 157398042) is [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate is CC(C)C(CC(=O)CCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate?

The InChIKey is BMURQVCOKLZVMU-HSTJUUNISA-N. The full InChI is InChI=1S/C26H41N7O7/c1-18(2)23(16-22(34)8-12-38-14-15-39-13-11-30-33-28)25(36)31-19(3)24(35)32-21-6-4-20(5-7-21)17-40-26(37)29-10-9-27/h4-7,18-19,23H,8-17,27H2,1-3H3,(H,29,37)(H,31,36)(H,32,35)/t19-,23?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate?

[4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate has a molecular weight of 563.66 g/mol, XLogP of 2.28, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate is sourced from PubChem (CID 157398042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).