[(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

C37H43BrClN3O7 — CID 23814703

About [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

[(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23814703) has the molecular formula C37H43BrClN3O7 and a molecular weight of 757.12 g/mol. Its IUPAC name is [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23814703
• Molecular Formula: C37H43BrClN3O7
• Molecular Weight: 757.12 g/mol
• Exact Mass: 755.20
• IUPAC Name: [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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)c2ccc(Cl)cc2)N([C@@H](CO)C(C)C)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C37H43BrClN3O7/c1-5-7-13-29(44)48-21-27(23-11-9-8-10-12-23)40-34(45)30-31-35(46)42(28(20-43)22(3)4)33(37(31)19-26(38)32(30)49-37)36(47)41(18-6-2)25-16-14-24(39)15-17-25/h5-6,8-12,14-17,22,26-28,30-33,43H,1-2,7,13,18-21H2,3-4H3,(H,40,45)/t26?,27-,28+,30+,31-,32+,33+,37-/m1/s1
• InChIKey: VNCYXQLJAHAJKP-IXJWIESFSA-N
• XLogP: 4.99
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.12
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23814703) is [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The canonical SMILES for [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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)c2ccc(Cl)cc2)N([C@@H](CO)C(C)C)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The InChIKey is VNCYXQLJAHAJKP-IXJWIESFSA-N. The full InChI is InChI=1S/C37H43BrClN3O7/c1-5-7-13-29(44)48-21-27(23-11-9-8-10-12-23)40-34(45)30-31-35(46)42(28(20-43)22(3)4)33(37(31)19-26(38)32(30)49-37)36(47)41(18-6-2)25-16-14-24(39)15-17-25/h5-6,8-12,14-17,22,26-28,30-33,43H,1-2,7,13,18-21H2,3-4H3,(H,40,45)/t26?,27-,28+,30+,31-,32+,33+,37-/m1/s1.

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

[(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 757.12 g/mol, XLogP of 4.99, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23814703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).