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

C38H53N3O7 — CID 23814977

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

[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23814977) has the molecular formula C38H53N3O7 and a molecular weight of 663.86 g/mol. Its IUPAC name is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23814977
• Molecular Formula: C38H53N3O7
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.39
• IUPAC Name: [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-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]2C(=O)N([C@@H](CO)[C@@H](C)CC)[C@H](C(=O)N(CC=C)C3CCCCC3)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C38H53N3O7/c1-5-8-19-31(43)39-23-30(26-15-11-9-12-16-26)47-37(46)32-29-20-21-38(48-29)33(32)35(44)41(28(24-42)25(4)7-3)34(38)36(45)40(22-6-2)27-17-13-10-14-18-27/h5-6,9,11-12,15-16,25,27-30,32-34,42H,1-2,7-8,10,13-14,17-24H2,3-4H3,(H,39,43)/t25-,28-,29+,30+,32-,33-,34+,38-/m0/s1
• InChIKey: RVAFNVOXESIDKU-UMZMIMEFSA-N
• XLogP: 4.48
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.86
LogP ≤ 5	4.48
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] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23814977) is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-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]2C(=O)N([C@@H](CO)[C@@H](C)CC)[C@H](C(=O)N(CC=C)C3CCCCC3)[C@]23CC[C@H]1O3)c1ccccc1.

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

The InChIKey is RVAFNVOXESIDKU-UMZMIMEFSA-N. The full InChI is InChI=1S/C38H53N3O7/c1-5-8-19-31(43)39-23-30(26-15-11-9-12-16-26)47-37(46)32-29-20-21-38(48-29)33(32)35(44)41(28(24-42)25(4)7-3)34(38)36(45)40(22-6-2)27-17-13-10-14-18-27/h5-6,9,11-12,15-16,25,27-30,32-34,42H,1-2,7-8,10,13-14,17-24H2,3-4H3,(H,39,43)/t25-,28-,29+,30+,32-,33-,34+,38-/m0/s1.

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

[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 663.86 g/mol, XLogP of 4.48, 16 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] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23814977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).