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

C39H48ClN3O7 — CID 23927788

About [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-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-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23927788) has the molecular formula C39H48ClN3O7 and a molecular weight of 706.28 g/mol. Its IUPAC name is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-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-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23927788
• Molecular Formula: C39H48ClN3O7
• Molecular Weight: 706.28 g/mol
• Exact Mass: 705.32
• IUPAC Name: [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-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(CO)CC(C)C)[C@H](C(=O)N(CC=C)c3c(C)cccc3Cl)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C39H48ClN3O7/c1-6-8-17-31(45)41-22-30(26-14-10-9-11-15-26)49-38(48)32-29-18-19-39(50-29)33(32)36(46)43(27(23-44)21-24(3)4)35(39)37(47)42(20-7-2)34-25(5)13-12-16-28(34)40/h6-7,9-16,24,27,29-30,32-33,35,44H,1-2,8,17-23H2,3-5H3,(H,41,45)/t27?,29-,30-,32+,33+,35-,39+/m1/s1
• InChIKey: HACGILZGCFCMBC-GVYBQHLJSA-N
• XLogP: 5.32
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.28
LogP ≤ 5	5.32
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-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-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-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23927788) is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-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-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-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-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-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(CO)CC(C)C)[C@H](C(=O)N(CC=C)c3c(C)cccc3Cl)[C@]23CC[C@H]1O3)c1ccccc1.

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

The InChIKey is HACGILZGCFCMBC-GVYBQHLJSA-N. The full InChI is InChI=1S/C39H48ClN3O7/c1-6-8-17-31(45)41-22-30(26-14-10-9-11-15-26)49-38(48)32-29-18-19-39(50-29)33(32)36(46)43(27(23-44)21-24(3)4)35(39)37(47)42(20-7-2)34-25(5)13-12-16-28(34)40/h6-7,9-16,24,27,29-30,32-33,35,44H,1-2,8,17-23H2,3-5H3,(H,41,45)/t27?,29-,30-,32+,33+,35-,39+/m1/s1.

What are the key properties of [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-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-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 706.28 g/mol, XLogP of 5.32, 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-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23927788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).