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

C43H48N6O7 — CID 23983252

About [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23983252) has the molecular formula C43H48N6O7 and a molecular weight of 760.89 g/mol. Its IUPAC name is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23983252
• Molecular Formula: C43H48N6O7
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.36
• IUPAC Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)Cn2nnc4ccccc42)N([C@H](CO)c2ccccc2)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C43H48N6O7/c1-5-7-22-35(51)46(4)28(3)38(30-18-12-9-13-19-30)55-42(54)36-34-23-24-43(56-34)37(36)40(52)49(33(26-50)29-16-10-8-11-17-29)39(43)41(53)47(25-6-2)27-48-32-21-15-14-20-31(32)44-45-48/h5-6,8-21,28,33-34,36-39,50H,1-2,7,22-27H2,3-4H3/t28-,33-,34+,36-,37-,38+,39+,43-/m1/s1
• InChIKey: OVFOJGAPWRXIIV-NCJLBAJFSA-N
• XLogP: 4.61
• TPSA: 147.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23983252) is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)Cn2nnc4ccccc42)N([C@H](CO)c2ccccc2)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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is OVFOJGAPWRXIIV-NCJLBAJFSA-N. The full InChI is InChI=1S/C43H48N6O7/c1-5-7-22-35(51)46(4)28(3)38(30-18-12-9-13-19-30)55-42(54)36-34-23-24-43(56-34)37(36)40(52)49(33(26-50)29-16-10-8-11-17-29)39(43)41(53)47(25-6-2)27-48-32-21-15-14-20-31(32)44-45-48/h5-6,8-21,28,33-34,36-39,50H,1-2,7,22-27H2,3-4H3/t28-,33-,34+,36-,37-,38+,39+,43-/m1/s1.

What are the key properties of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 760.89 g/mol, XLogP of 4.61, 16 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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23983252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).