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

C35H41ClN2O6 — CID 23951161

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

pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951161) has the molecular formula C35H41ClN2O6 and a molecular weight of 621.17 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23951161
• Molecular Formula: C35H41ClN2O6
• Molecular Weight: 621.17 g/mol
• Exact Mass: 620.27
• IUPAC Name: pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C35H41ClN2O6/c1-5-8-12-21-43-33(42)28-27-31(40)38(26(22-39)24-15-10-9-11-16-24)30(35(27)19-18-34(28,7-3)44-35)32(41)37(20-6-2)29-23(4)14-13-17-25(29)36/h5-6,9-11,13-17,26-28,30,39H,1-2,7-8,12,18-22H2,3-4H3/t26-,27+,28-,30?,34+,35?/m1/s1
• InChIKey: JYBPSSXEFSNDIH-BLKLEETMSA-N
• XLogP: 5.57
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.17
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951161) is pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@]1(CC)O3.

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

The InChIKey is JYBPSSXEFSNDIH-BLKLEETMSA-N. The full InChI is InChI=1S/C35H41ClN2O6/c1-5-8-12-21-43-33(42)28-27-31(40)38(26(22-39)24-15-10-9-11-16-24)30(35(27)19-18-34(28,7-3)44-35)32(41)37(20-6-2)29-23(4)14-13-17-25(29)36/h5-6,9-11,13-17,26-28,30,39H,1-2,7-8,12,18-22H2,3-4H3/t26-,27+,28-,30?,34+,35?/m1/s1.

What are the key properties of pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 621.17 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).