benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate

C29H41N5O5 — CID 72702478

About benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate

benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate (PubChem CID 72702478) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate
• PubChem CID: 72702478
• Molecular Formula: C29H41N5O5
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.31
• IUPAC Name: benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate
• SMILES: CC(C)(C)OC(=O)NC12C[C@@H]3C[C@@H](CC(CCC(=O)N[C@@H](CCN=[N+]=[N-])C(=O)OCc4ccccc4)(C3)C1)C2
• InChI: InChI=1S/C29H41N5O5/c1-27(2,3)39-26(37)33-29-16-21-13-22(17-29)15-28(14-21,19-29)11-9-24(35)32-23(10-12-31-34-30)25(36)38-18-20-7-5-4-6-8-20/h4-8,21-23H,9-19H2,1-3H3,(H,32,35)(H,33,37)/t21-,22+,23-,28?,29?/m0/s1
• InChIKey: AZKRFOYAVCLJDO-NMIMRPOSSA-N
• XLogP: 5.56
• TPSA: 142.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate?

The IUPAC name of benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate (CID 72702478) is benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate.

What is the SMILES notation for benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate?

The canonical SMILES for benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate is CC(C)(C)OC(=O)NC12C[C@@H]3C[C@@H](CC(CCC(=O)N[C@@H](CCN=[N+]=[N-])C(=O)OCc4ccccc4)(C3)C1)C2.

What is the InChIKey of benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate?

The InChIKey is AZKRFOYAVCLJDO-NMIMRPOSSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-27(2,3)39-26(37)33-29-16-21-13-22(17-29)15-28(14-21,19-29)11-9-24(35)32-23(10-12-31-34-30)25(36)38-18-20-7-5-4-6-8-20/h4-8,21-23H,9-19H2,1-3H3,(H,32,35)(H,33,37)/t21-,22+,23-,28?,29?/m0/s1.

What are the key properties of benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate?

benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate has a molecular weight of 539.68 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-azido-2-[3-[(5S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-adamantyl]propanoylamino]butanoate is sourced from PubChem (CID 72702478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).