[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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

C37H44BrN3O7 — CID 23785934

About [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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

[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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 23785934) has the molecular formula C37H44BrN3O7 and a molecular weight of 722.68 g/mol. Its IUPAC name is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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: [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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: 23785934
• Molecular Formula: C37H44BrN3O7
• Molecular Weight: 722.68 g/mol
• Exact Mass: 721.24
• IUPAC Name: [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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)[C@@H](C)[C@@H](OC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCO)[C@@H]3C(=O)N(CC=C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H44BrN3O7/c1-5-7-18-28(43)39(4)24(3)31(26-16-12-9-13-17-26)47-36(46)29-30-34(44)41(20-21-42)33(37(30)22-27(38)32(29)48-37)35(45)40(19-6-2)23-25-14-10-8-11-15-25/h5-6,8-17,24,27,29-33,42H,1-2,7,18-23H2,3-4H3/t24-,27?,29+,30-,31+,32+,33+,37-/m0/s1
• InChIKey: WMSQHSFXMVTKJT-CSRWVJEKSA-N
• XLogP: 4.04
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.68
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
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 [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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 [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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 23785934) is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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 [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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 [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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)[C@@H](C)[C@@H](OC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCO)[C@@H]3C(=O)N(CC=C)Cc1ccccc1)c1ccccc1.

What is the InChIKey of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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 WMSQHSFXMVTKJT-CSRWVJEKSA-N. The full InChI is InChI=1S/C37H44BrN3O7/c1-5-7-18-28(43)39(4)24(3)31(26-16-12-9-13-17-26)47-36(46)29-30-34(44)41(20-21-42)33(37(30)22-27(38)32(29)48-37)35(45)40(19-6-2)23-25-14-10-8-11-15-25/h5-6,8-17,24,27,29-33,42H,1-2,7,18-23H2,3-4H3/t24-,27?,29+,30-,31+,32+,33+,37-/m0/s1.

What are the key properties of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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?

[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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 722.68 g/mol, XLogP of 4.04, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-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 23785934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).