[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C41H46BrN3O7 — CID 23756514

About [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23756514) has the molecular formula C41H46BrN3O7 and a molecular weight of 772.74 g/mol. Its IUPAC name is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23756514
• Molecular Formula: C41H46BrN3O7
• Molecular Weight: 772.74 g/mol
• Exact Mass: 771.25
• IUPAC Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)c2ccc4ccccc4c2)N([C@@H](CO)C(C)C)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C41H46BrN3O7/c1-5-7-17-33(47)43-23-32(27-14-9-8-10-15-27)51-40(50)34-35-38(48)45(31(24-46)25(3)4)37(41(35)22-30(42)36(34)52-41)39(49)44(20-6-2)29-19-18-26-13-11-12-16-28(26)21-29/h5-6,8-16,18-19,21,25,30-32,34-37,46H,1-2,7,17,20,22-24H2,3-4H3,(H,43,47)/t30?,31-,32-,34-,35+,36-,37-,41+/m0/s1
• InChIKey: JCQRUXQHRZBUMW-RBRLNDPVSA-N
• XLogP: 5.49
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.74
LogP ≤ 5	5.49
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 [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23756514) is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)c2ccc4ccccc4c2)N([C@@H](CO)C(C)C)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is JCQRUXQHRZBUMW-RBRLNDPVSA-N. The full InChI is InChI=1S/C41H46BrN3O7/c1-5-7-17-33(47)43-23-32(27-14-9-8-10-15-27)51-40(50)34-35-38(48)45(31(24-46)25(3)4)37(41(35)22-30(42)36(34)52-41)39(49)44(20-6-2)29-19-18-26-13-11-12-16-28(26)21-29/h5-6,8-16,18-19,21,25,30-32,34-37,46H,1-2,7,17,20,22-24H2,3-4H3,(H,43,47)/t30?,31-,32-,34-,35+,36-,37-,41+/m0/s1.

What are the key properties of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 772.74 g/mol, XLogP of 5.49, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23756514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).