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

C42H54N4O8 — CID 23927949

About [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23927949) has the molecular formula C42H54N4O8 and a molecular weight of 742.91 g/mol. Its IUPAC name is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23927949
• Molecular Formula: C42H54N4O8
• Molecular Weight: 742.91 g/mol
• Exact Mass: 742.39
• IUPAC Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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]2C(=O)N([C@H](CO)c3ccccc3)[C@H](C(=O)N(CC=C)CCN3CCOCC3)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C42H54N4O8/c1-5-7-18-34(48)43(4)29(3)37(31-16-12-9-13-17-31)53-41(51)35-33-19-20-42(54-33)36(35)39(49)46(32(28-47)30-14-10-8-11-15-30)38(42)40(50)45(21-6-2)23-22-44-24-26-52-27-25-44/h5-6,8-17,29,32-33,35-38,47H,1-2,7,18-28H2,3-4H3/t29-,32-,33-,35+,36+,37+,38-,42+/m1/s1
• InChIKey: WMBOBOMASINAFE-KTYVFJEFSA-N
• XLogP: 3.54
• TPSA: 129.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.91
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23927949) is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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]2C(=O)N([C@H](CO)c3ccccc3)[C@H](C(=O)N(CC=C)CCN3CCOCC3)[C@]23CC[C@H]1O3)c1ccccc1.

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

The InChIKey is WMBOBOMASINAFE-KTYVFJEFSA-N. The full InChI is InChI=1S/C42H54N4O8/c1-5-7-18-34(48)43(4)29(3)37(31-16-12-9-13-17-31)53-41(51)35-33-19-20-42(54-33)36(35)39(49)46(32(28-47)30-14-10-8-11-15-30)38(42)40(50)45(21-6-2)23-22-44-24-26-52-27-25-44/h5-6,8-17,29,32-33,35-38,47H,1-2,7,18-28H2,3-4H3/t29-,32-,33-,35+,36+,37+,38-,42+/m1/s1.

What are the key properties of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 742.91 g/mol, XLogP of 3.54, 17 rotatable bonds, 1 hydrogen bond donors, and 9 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,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23927949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).