[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C36H42BrN3O7 — CID 23955083

About [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23955083) has the molecular formula C36H42BrN3O7 and a molecular weight of 708.65 g/mol. Its IUPAC name is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23955083
• Molecular Formula: C36H42BrN3O7
• Molecular Weight: 708.65 g/mol
• Exact Mass: 707.22
• IUPAC Name: [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)N[C@@H](C)[C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)Cc2ccccc2)N(CCO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C36H42BrN3O7/c1-4-6-17-27(42)38-23(3)30(25-15-11-8-12-16-25)46-35(45)28-29-33(43)40(19-20-41)32(36(29)21-26(37)31(28)47-36)34(44)39(18-5-2)22-24-13-9-7-10-14-24/h4-5,7-16,23,26,28-32,41H,1-2,6,17-22H2,3H3,(H,38,42)/t23-,26?,28-,29+,30-,31-,32-,36+/m0/s1
• InChIKey: XYQSCLNKUVJRNC-RKDKXLGJSA-N
• XLogP: 3.70
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.65
LogP ≤ 5	3.70
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,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23955083) is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)N[C@@H](C)[C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)Cc2ccccc2)N(CCO)C(=O)[C@@H]13)c1ccccc1.

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

The InChIKey is XYQSCLNKUVJRNC-RKDKXLGJSA-N. The full InChI is InChI=1S/C36H42BrN3O7/c1-4-6-17-27(42)38-23(3)30(25-15-11-8-12-16-25)46-35(45)28-29-33(43)40(19-20-41)32(36(29)21-26(37)31(28)47-36)34(44)39(18-5-2)22-24-13-9-7-10-14-24/h4-5,7-16,23,26,28-32,41H,1-2,6,17-22H2,3H3,(H,38,42)/t23-,26?,28-,29+,30-,31-,32-,36+/m0/s1.

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

[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 708.65 g/mol, XLogP of 3.70, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23955083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).