tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate

C37H60N6O10 — CID 162224366

About tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate

tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate (PubChem CID 162224366) has the molecular formula C37H60N6O10 and a molecular weight of 748.92 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate
• PubChem CID: 162224366
• Molecular Formula: C37H60N6O10
• Molecular Weight: 748.92 g/mol
• Exact Mass: 748.44
• IUPAC Name: tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCOCCOCCN=[N+]=[N-])C(=O)C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H60N6O10/c1-36(2,3)52-33(46)29(16-10-12-19-39-34(47)51-27-28-14-8-7-9-15-28)26-31(44)30(17-11-13-20-40-35(48)53-37(4,5)6)42-32(45)18-22-49-24-25-50-23-21-41-43-38/h7-9,14-15,29-30H,10-13,16-27H2,1-6H3,(H,39,47)(H,40,48)(H,42,45)/t29-,30+/m1/s1
• InChIKey: ZUNZSMBGGJPJPG-IHLOFXLRSA-N
• XLogP: 5.91
• TPSA: 216.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.92
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate?

The IUPAC name of tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate (CID 162224366) is tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate.

What is the SMILES notation for tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate?

The canonical SMILES for tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCOCCOCCN=[N+]=[N-])C(=O)C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate?

The InChIKey is ZUNZSMBGGJPJPG-IHLOFXLRSA-N. The full InChI is InChI=1S/C37H60N6O10/c1-36(2,3)52-33(46)29(16-10-12-19-39-34(47)51-27-28-14-8-7-9-15-28)26-31(44)30(17-11-13-20-40-35(48)53-37(4,5)6)42-32(45)18-22-49-24-25-50-23-21-41-43-38/h7-9,14-15,29-30H,10-13,16-27H2,1-6H3,(H,39,47)(H,40,48)(H,42,45)/t29-,30+/m1/s1.

What are the key properties of tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate?

tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate has a molecular weight of 748.92 g/mol, XLogP of 5.91, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate is sourced from PubChem (CID 162224366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).