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

C37H53N3O7 — CID 23871383

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

[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871383) has the molecular formula C37H53N3O7 and a molecular weight of 651.85 g/mol. Its IUPAC name is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23871383
• Molecular Formula: C37H53N3O7
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.39
• IUPAC Name: [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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)CCC)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C37H53N3O7/c1-7-11-18-30(42)38-22-29(26-16-13-12-14-17-26)46-36(45)31-28-19-20-37(47-28)32(31)34(43)40(27(23-41)24(5)10-4)33(37)35(44)39(21-9-3)25(6)15-8-2/h7,9,12-14,16-17,24-25,27-29,31-33,41H,1,3,8,10-11,15,18-23H2,2,4-6H3,(H,38,42)/t24-,25?,27-,28-,29+,31+,32+,33-,37+/m0/s1
• InChIKey: IWHOUCPDSSWTDS-CPMKZFHFSA-N
• XLogP: 4.34
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	4.34
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 [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871383) is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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)CCC)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is IWHOUCPDSSWTDS-CPMKZFHFSA-N. The full InChI is InChI=1S/C37H53N3O7/c1-7-11-18-30(42)38-22-29(26-16-13-12-14-17-26)46-36(45)31-28-19-20-37(47-28)32(31)34(43)40(27(23-41)24(5)10-4)33(37)35(44)39(21-9-3)25(6)15-8-2/h7,9,12-14,16-17,24-25,27-29,31-33,41H,1,3,8,10-11,15,18-23H2,2,4-6H3,(H,38,42)/t24-,25?,27-,28-,29+,31+,32+,33-,37+/m0/s1.

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

[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 651.85 g/mol, XLogP of 4.34, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).