benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

C27H40N8O8 — CID 59561930

About benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 59561930) has the molecular formula C27H40N8O8 and a molecular weight of 604.67 g/mol. Its IUPAC name is benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 59561930
• Molecular Formula: C27H40N8O8
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.30
• IUPAC Name: benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
• SMILES: CC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)NCCN1CCOCC1)C(=O)NCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C27H40N8O8/c1-20(36)32-23(18-25(38)43-19-21-5-3-2-4-6-21)27(40)33-22(26(39)30-8-13-41-14-9-31-34-28)17-24(37)29-7-10-35-11-15-42-16-12-35/h2-6,22-23H,7-19H2,1H3,(H,29,37)(H,30,39)(H,32,36)(H,33,40)/t22-,23-/m0/s1
• InChIKey: ONRANQZCVIHJMM-GOTSBHOMSA-N
• XLogP: -0.61
• TPSA: 213.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (CID 59561930) is benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is CC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)NCCN1CCOCC1)C(=O)NCCOCCN=[N+]=[N-].

What is the InChIKey of benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

The InChIKey is ONRANQZCVIHJMM-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H40N8O8/c1-20(36)32-23(18-25(38)43-19-21-5-3-2-4-6-21)27(40)33-22(26(39)30-8-13-41-14-9-31-34-28)17-24(37)29-7-10-35-11-15-42-16-12-35/h2-6,22-23H,7-19H2,1H3,(H,29,37)(H,30,39)(H,32,36)(H,33,40)/t22-,23-/m0/s1.

What are the key properties of benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 604.67 g/mol, XLogP of -0.61, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 59561930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).