[(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

C39H48BrN3O7 — CID 23899822

About [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

[(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23899822) has the molecular formula C39H48BrN3O7 and a molecular weight of 750.73 g/mol. Its IUPAC name is [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23899822
• Molecular Formula: C39H48BrN3O7
• Molecular Weight: 750.73 g/mol
• Exact Mass: 749.27
• IUPAC Name: [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@H](NC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCCCCCO)[C@@H]3C(=O)N(CC=C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H48BrN3O7/c1-3-5-20-31(45)49-26-30(28-18-12-9-13-19-28)41-36(46)32-33-37(47)43(22-14-6-7-15-23-44)35(39(33)24-29(40)34(32)50-39)38(48)42(21-4-2)25-27-16-10-8-11-17-27/h3-4,8-13,16-19,29-30,32-35,44H,1-2,5-7,14-15,20-26H2,(H,41,46)/t29?,30-,32+,33-,34+,35+,39-/m0/s1
• InChIKey: SYBXQKMCFRCOFV-VOANVFHQSA-N
• XLogP: 4.87
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.73
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The IUPAC name of [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23899822) is [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

What is the SMILES notation for [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The canonical SMILES for [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is C=CCCC(=O)OC[C@H](NC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCCCCCO)[C@@H]3C(=O)N(CC=C)Cc1ccccc1)c1ccccc1.

What is the InChIKey of [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The InChIKey is SYBXQKMCFRCOFV-VOANVFHQSA-N. The full InChI is InChI=1S/C39H48BrN3O7/c1-3-5-20-31(45)49-26-30(28-18-12-9-13-19-28)41-36(46)32-33-37(47)43(22-14-6-7-15-23-44)35(39(33)24-29(40)34(32)50-39)38(48)42(21-4-2)25-27-16-10-8-11-17-27/h3-4,8-13,16-19,29-30,32-35,44H,1-2,5-7,14-15,20-26H2,(H,41,46)/t29?,30-,32+,33-,34+,35+,39-/m0/s1.

What are the key properties of [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

[(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate has a molecular weight of 750.73 g/mol, XLogP of 4.87, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(1S,2S,5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 23899822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).