7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide

C35H48ClN3O7S — CID 166674612

About 7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide

7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide (PubChem CID 166674612) has the molecular formula C35H48ClN3O7S and a molecular weight of 690.30 g/mol. Its IUPAC name is 7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-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-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide
• PubChem CID: 166674612
• Molecular Formula: C35H48ClN3O7S
• Molecular Weight: 690.30 g/mol
• Exact Mass: 689.29
• IUPAC Name: 7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide
• SMILES: C=CC[C@H](C)N(C[C@@H](O)COC)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CCC1[C@@H](O)C=C)CCCCc1cc(Cl)ccc1CO2
• InChI: InChI=1S/C35H48ClN3O7S/c1-5-9-24(3)39(21-30(40)23-45-4)47(43,44)37-35(42)26-13-16-34-32(19-26)38(20-27-12-15-31(27)33(41)6-2)17-8-7-10-25-18-29(36)14-11-28(25)22-46-34/h5-6,11,13-14,16,18-19,24,27,30-31,33,40-41H,1-2,7-10,12,15,17,20-23H2,3-4H3,(H,37,42)/t24-,27-,30+,31?,33-/m0/s1
• InChIKey: SPOKPOFBFMGECG-ROLPCFAPSA-N
• XLogP: 4.88
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.30
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
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-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-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-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide (CID 166674612) is 7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-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-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-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-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide is C=CC[C@H](C)N(C[C@@H](O)COC)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CCC1[C@@H](O)C=C)CCCCc1cc(Cl)ccc1CO2.

What is the InChIKey of 7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide?

The InChIKey is SPOKPOFBFMGECG-ROLPCFAPSA-N. The full InChI is InChI=1S/C35H48ClN3O7S/c1-5-9-24(3)39(21-30(40)23-45-4)47(43,44)37-35(42)26-13-16-34-32(19-26)38(20-27-12-15-31(27)33(41)6-2)17-8-7-10-25-18-29(36)14-11-28(25)22-46-34/h5-6,11,13-14,16,18-19,24,27,30-31,33,40-41H,1-2,7-10,12,15,17,20-23H2,3-4H3,(H,37,42)/t24-,27-,30+,31?,33-/m0/s1.

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

7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-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 690.30 g/mol, XLogP of 4.88, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-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 166674612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).