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

C41H51BrN6O7 — CID 23843299

About [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-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] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23843299) has the molecular formula C41H51BrN6O7 and a molecular weight of 819.80 g/mol. Its IUPAC name is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-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] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23843299
• Molecular Formula: C41H51BrN6O7
• Molecular Weight: 819.80 g/mol
• Exact Mass: 818.30
• IUPAC Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-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](C(=O)N(CC=C)Cn2nnc4ccccc42)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C41H51BrN6O7/c1-7-10-20-32(50)45(6)26(5)35(27-16-12-11-13-17-27)54-40(53)33-34-38(51)48(31(23-49)25(4)9-3)37(41(34)22-28(42)36(33)55-41)39(52)46(21-8-2)24-47-30-19-15-14-18-29(30)43-44-47/h7-8,11-19,25-26,28,31,33-37,49H,1-2,9-10,20-24H2,3-6H3/t25-,26+,28?,31-,33-,34+,35-,36-,37-,41+/m0/s1
• InChIKey: XVFXBXKJJBFARQ-XOINDVCTSA-N
• XLogP: 4.66
• TPSA: 147.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	819.80
LogP ≤ 5	4.66
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] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-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] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23843299) is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-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] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-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] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-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](C(=O)N(CC=C)Cn2nnc4ccccc42)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]13)c1ccccc1.

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

The InChIKey is XVFXBXKJJBFARQ-XOINDVCTSA-N. The full InChI is InChI=1S/C41H51BrN6O7/c1-7-10-20-32(50)45(6)26(5)35(27-16-12-11-13-17-27)54-40(53)33-34-38(51)48(31(23-49)25(4)9-3)37(41(34)22-28(42)36(33)55-41)39(52)46(21-8-2)24-47-30-19-15-14-18-29(30)43-44-47/h7-8,11-19,25-26,28,31,33-37,49H,1-2,9-10,20-24H2,3-6H3/t25-,26+,28?,31-,33-,34+,35-,36-,37-,41+/m0/s1.

What are the key properties of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-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] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 819.80 g/mol, XLogP of 4.66, 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] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23843299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).