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

C39H49N3O7 — CID 23983079

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

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23983079) has the molecular formula C39H49N3O7 and a molecular weight of 671.84 g/mol. Its IUPAC name is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-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)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23983079
• Molecular Formula: C39H49N3O7
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.36
• IUPAC Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-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)NC[C@H](OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)(C)C)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C39H49N3O7/c1-6-8-19-31(44)40-24-30(27-17-13-10-14-18-27)48-37(47)32-29-20-21-39(49-29)33(32)35(45)42(28(25-43)23-26-15-11-9-12-16-26)34(39)36(46)41(22-7-2)38(3,4)5/h6-7,9-18,28-30,32-34,43H,1-2,8,19-25H2,3-5H3,(H,40,44)/t28-,29+,30+,32-,33-,34+,39-/m1/s1
• InChIKey: MTZLJQBAIRYYBP-MQTZDOLWSA-N
• XLogP: 4.14
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-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)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23983079) is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-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)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-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)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-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)NC[C@H](OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)(C)C)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-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 MTZLJQBAIRYYBP-MQTZDOLWSA-N. The full InChI is InChI=1S/C39H49N3O7/c1-6-8-19-31(44)40-24-30(27-17-13-10-14-18-27)48-37(47)32-29-20-21-39(49-29)33(32)35(45)42(28(25-43)23-26-15-11-9-12-16-26)34(39)36(46)41(22-7-2)38(3,4)5/h6-7,9-18,28-30,32-34,43H,1-2,8,19-25H2,3-5H3,(H,40,44)/t28-,29+,30+,32-,33-,34+,39-/m1/s1.

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

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-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 671.84 g/mol, XLogP of 4.14, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-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 23983079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).