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

C36H50BrN3O7 — CID 23927540

About [(2R)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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 23927540) has the molecular formula C36H50BrN3O7 and a molecular weight of 716.71 g/mol. Its IUPAC name is [(2R)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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: 23927540
• Molecular Formula: C36H50BrN3O7
• Molecular Weight: 716.71 g/mol
• Exact Mass: 715.28
• IUPAC Name: [(2R)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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](C(=O)N(CC=C)C(C)(C)C)N(CCCCCCO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C36H50BrN3O7/c1-6-8-18-27(42)46-23-26(24-16-12-11-13-17-24)38-32(43)28-29-33(44)39(20-14-9-10-15-21-41)31(36(29)22-25(37)30(28)47-36)34(45)40(19-7-2)35(3,4)5/h6-7,11-13,16-17,25-26,28-31,41H,1-2,8-10,14-15,18-23H2,3-5H3,(H,38,43)/t25?,26-,28-,29+,30-,31-,36+/m0/s1
• InChIKey: ADNLYEROEVDSQW-QQMFNVCASA-N
• XLogP: 4.47
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.71
LogP ≤ 5	4.47
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-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23927540) is [(2R)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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](C(=O)N(CC=C)C(C)(C)C)N(CCCCCCO)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(2R)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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 ADNLYEROEVDSQW-QQMFNVCASA-N. The full InChI is InChI=1S/C36H50BrN3O7/c1-6-8-18-27(42)46-23-26(24-16-12-11-13-17-24)38-32(43)28-29-33(44)39(20-14-9-10-15-21-41)31(36(29)22-25(37)30(28)47-36)34(45)40(19-7-2)35(3,4)5/h6-7,11-13,16-17,25-26,28-31,41H,1-2,8-10,14-15,18-23H2,3-5H3,(H,38,43)/t25?,26-,28-,29+,30-,31-,36+/m0/s1.

What are the key properties of [(2R)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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 716.71 g/mol, XLogP of 4.47, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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 23927540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).