7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide

C38H48ClN3O5S2 — CID 166674208

About 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide

7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide (PubChem CID 166674208) has the molecular formula C38H48ClN3O5S2 and a molecular weight of 726.41 g/mol. Its IUPAC name is 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide
• PubChem CID: 166674208
• Molecular Formula: C38H48ClN3O5S2
• Molecular Weight: 726.41 g/mol
• Exact Mass: 725.27
• IUPAC Name: 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide
• SMILES: C=CCC[C@H](Cc1nccs1)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@@H]1[C@@H](O)/C=C/CCC)CCCCc1cc(Cl)ccc1CO2
• InChI: InChI=1S/C38H48ClN3O5S2/c1-3-5-7-12-35(43)33-17-14-29(33)25-42-20-9-8-10-27-22-31(39)16-13-30(27)26-47-36-18-15-28(23-34(36)42)38(44)41-49(45,46)32(11-6-4-2)24-37-40-19-21-48-37/h4,7,12-13,15-16,18-19,21-23,29,32-33,35,43H,2-3,5-6,8-11,14,17,20,24-26H2,1H3,(H,41,44)/b12-7+/t29-,32+,33-,35-/m0/s1
• InChIKey: ZALFIYGZQAAWER-OVKPXAECSA-N
• XLogP: 7.90
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.41
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide?

The IUPAC name of 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide (CID 166674208) is 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide.

What is the SMILES notation for 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide?

The canonical SMILES for 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide is C=CCC[C@H](Cc1nccs1)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@@H]1[C@@H](O)/C=C/CCC)CCCCc1cc(Cl)ccc1CO2.

What is the InChIKey of 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide?

The InChIKey is ZALFIYGZQAAWER-OVKPXAECSA-N. The full InChI is InChI=1S/C38H48ClN3O5S2/c1-3-5-7-12-35(43)33-17-14-29(33)25-42-20-9-8-10-27-22-31(39)16-13-30(27)26-47-36-18-15-28(23-34(36)42)38(44)41-49(45,46)32(11-6-4-2)24-37-40-19-21-48-37/h4,7,12-13,15-16,18-19,21-23,29,32-33,35,43H,2-3,5-6,8-11,14,17,20,24-26H2,1H3,(H,41,44)/b12-7+/t29-,32+,33-,35-/m0/s1.

What are the key properties of 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide?

7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide has a molecular weight of 726.41 g/mol, XLogP of 7.90, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-14-[[(1R,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-[(2R)-1-(1,3-thiazol-2-yl)hex-5-en-2-yl]sulfonyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide is sourced from PubChem (CID 166674208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).