[(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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

C35H48BrN3O7 — CID 23756494

About [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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-[tert-butyl(prop-2-enyl)carbamoyl]-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 23756494) has the molecular formula C35H48BrN3O7 and a molecular weight of 702.69 g/mol. Its IUPAC name is [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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-[tert-butyl(prop-2-enyl)carbamoyl]-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: 23756494
• Molecular Formula: C35H48BrN3O7
• Molecular Weight: 702.69 g/mol
• Exact Mass: 701.27
• IUPAC Name: [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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)C(C)(C)C)N([C@@H](CO)C(C)C)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C35H48BrN3O7/c1-8-10-16-26(41)45-20-24(22-14-12-11-13-15-22)37-31(42)27-28-32(43)39(25(19-40)21(3)4)30(35(28)18-23(36)29(27)46-35)33(44)38(17-9-2)34(5,6)7/h8-9,11-15,21,23-25,27-30,40H,1-2,10,16-20H2,3-7H3,(H,37,42)/t23?,24-,25+,27+,28-,29+,30+,35-/m1/s1
• InChIKey: AUNFHPYPYQUREN-PRMUCPBGSA-N
• XLogP: 3.93
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.69
LogP ≤ 5	3.93
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-[tert-butyl(prop-2-enyl)carbamoyl]-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-[tert-butyl(prop-2-enyl)carbamoyl]-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 23756494) is [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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-[tert-butyl(prop-2-enyl)carbamoyl]-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-[tert-butyl(prop-2-enyl)carbamoyl]-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)C(C)(C)C)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-[tert-butyl(prop-2-enyl)carbamoyl]-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 AUNFHPYPYQUREN-PRMUCPBGSA-N. The full InChI is InChI=1S/C35H48BrN3O7/c1-8-10-16-26(41)45-20-24(22-14-12-11-13-15-22)37-31(42)27-28-32(43)39(25(19-40)21(3)4)30(35(28)18-23(36)29(27)46-35)33(44)38(17-9-2)34(5,6)7/h8-9,11-15,21,23-25,27-30,40H,1-2,10,16-20H2,3-7H3,(H,37,42)/t23?,24-,25+,27+,28-,29+,30+,35-/m1/s1.

What are the key properties of [(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-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-[tert-butyl(prop-2-enyl)carbamoyl]-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 702.69 g/mol, XLogP of 3.93, 14 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-[tert-butyl(prop-2-enyl)carbamoyl]-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 23756494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).