[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C44H49BrN6O7 — CID 23983436

About [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23983436) has the molecular formula C44H49BrN6O7 and a molecular weight of 853.82 g/mol. Its IUPAC name is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23983436
• Molecular Formula: C44H49BrN6O7
• Molecular Weight: 853.82 g/mol
• Exact Mass: 852.28
• IUPAC Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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([C@@H](CO)Cc1ccccc1)[C@@H]3C(=O)N(CC=C)Cn1nnc2ccccc21)c1ccccc1
• InChI: InChI=1S/C44H49BrN6O7/c1-5-7-22-35(53)48(4)28(3)38(30-18-12-9-13-19-30)57-43(56)36-37-41(54)51(31(26-52)24-29-16-10-8-11-17-29)40(44(37)25-32(45)39(36)58-44)42(55)49(23-6-2)27-50-34-21-15-14-20-33(34)46-47-50/h5-6,8-21,28,31-32,36-40,52H,1-2,7,22-27H2,3-4H3/t28-,31-,32?,36-,37+,38+,39-,40-,44+/m1/s1
• InChIKey: JLGSQFRSLBRWOL-SBAFDJASSA-N
• XLogP: 4.85
• TPSA: 147.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	853.82
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23983436) is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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([C@@H](CO)Cc1ccccc1)[C@@H]3C(=O)N(CC=C)Cn1nnc2ccccc21)c1ccccc1.

What is the InChIKey of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is JLGSQFRSLBRWOL-SBAFDJASSA-N. The full InChI is InChI=1S/C44H49BrN6O7/c1-5-7-22-35(53)48(4)28(3)38(30-18-12-9-13-19-30)57-43(56)36-37-41(54)51(31(26-52)24-29-16-10-8-11-17-29)40(44(37)25-32(45)39(36)58-44)42(55)49(23-6-2)27-50-34-21-15-14-20-33(34)46-47-50/h5-6,8-21,28,31-32,36-40,52H,1-2,7,22-27H2,3-4H3/t28-,31-,32?,36-,37+,38+,39-,40-,44+/m1/s1.

What are the key properties of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 853.82 g/mol, XLogP of 4.85, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23983436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).