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

C41H50BrN3O7 — CID 23955562

About [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23955562) has the molecular formula C41H50BrN3O7 and a molecular weight of 776.77 g/mol. Its IUPAC name is [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-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: [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23955562
• Molecular Formula: C41H50BrN3O7
• Molecular Weight: 776.77 g/mol
• Exact Mass: 775.28
• IUPAC Name: [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-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]1C(=O)N([C@@H](CO)Cc1ccccc1)[C@@H]3C(=O)N(CC=C)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C41H50BrN3O7/c1-3-5-21-33(47)51-26-32(28-17-11-7-12-18-28)43-38(48)34-35-39(49)45(30(25-46)23-27-15-9-6-10-16-27)37(41(35)24-31(42)36(34)52-41)40(50)44(22-4-2)29-19-13-8-14-20-29/h3-4,6-7,9-12,15-18,29-32,34-37,46H,1-2,5,8,13-14,19-26H2,(H,43,48)/t30-,31?,32+,34-,35+,36-,37-,41+/m1/s1
• InChIKey: UADDTJVKIWOWMR-OBBNLCBASA-N
• XLogP: 5.05
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.77
LogP ≤ 5	5.05
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 [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-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 [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23955562) is [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-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 [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-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 [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-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]1C(=O)N([C@@H](CO)Cc1ccccc1)[C@@H]3C(=O)N(CC=C)C1CCCCC1)c1ccccc1.

What is the InChIKey of [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-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 UADDTJVKIWOWMR-OBBNLCBASA-N. The full InChI is InChI=1S/C41H50BrN3O7/c1-3-5-21-33(47)51-26-32(28-17-11-7-12-18-28)43-38(48)34-35-39(49)45(30(25-46)23-27-15-9-6-10-16-27)37(41(35)24-31(42)36(34)52-41)40(50)44(22-4-2)29-19-13-8-14-20-29/h3-4,6-7,9-12,15-18,29-32,34-37,46H,1-2,5,8,13-14,19-26H2,(H,43,48)/t30-,31?,32+,34-,35+,36-,37-,41+/m1/s1.

What are the key properties of [(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-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 776.77 g/mol, XLogP of 5.05, 16 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)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-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 23955562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).