[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C36H50N4O8 — CID 23927453

About [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23927453) has the molecular formula C36H50N4O8 and a molecular weight of 666.82 g/mol. Its IUPAC name is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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: 23927453
• Molecular Formula: C36H50N4O8
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.36
• IUPAC Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)NC[C@H](C)OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)CCN2CCOCC2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13
• InChI: InChI=1S/C36H50N4O8/c1-4-6-12-29(42)37-23-25(3)47-35(45)30-28-13-14-36(48-28)31(30)33(43)40(27(24-41)22-26-10-8-7-9-11-26)32(36)34(44)39(15-5-2)17-16-38-18-20-46-21-19-38/h4-5,7-11,25,27-28,30-32,41H,1-2,6,12-24H2,3H3,(H,37,42)/t25-,27+,28-,30+,31+,32-,36+/m0/s1
• InChIKey: ZNPIKFADHZYNQR-DDOXABIASA-N
• XLogP: 1.33
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23927453) is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)NC[C@H](C)OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)CCN2CCOCC2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13.

What is the InChIKey of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 ZNPIKFADHZYNQR-DDOXABIASA-N. The full InChI is InChI=1S/C36H50N4O8/c1-4-6-12-29(42)37-23-25(3)47-35(45)30-28-13-14-36(48-28)31(30)33(43)40(27(24-41)22-26-10-8-7-9-11-26)32(36)34(44)39(15-5-2)17-16-38-18-20-46-21-19-38/h4-5,7-11,25,27-28,30-32,41H,1-2,6,12-24H2,3H3,(H,37,42)/t25-,27+,28-,30+,31+,32-,36+/m0/s1.

What are the key properties of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 666.82 g/mol, XLogP of 1.33, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23927453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).