methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate

C46H47F2N3O7S2 — CID 176798821

About methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate

methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate (PubChem CID 176798821) has the molecular formula C46H47F2N3O7S2 and a molecular weight of 856.03 g/mol. Its IUPAC name is methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate
• PubChem CID: 176798821
• Molecular Formula: C46H47F2N3O7S2
• Molecular Weight: 856.03 g/mol
• Exact Mass: 855.28
• IUPAC Name: methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate
• SMILES: COC(=O)[C@H](C)Cc1cccc(C2(C)CCCC(C)(C)CS(=O)(=O)/C=C/c3c(c(F)cc4c3ccn4S(=O)(=O)c3ccc(C)cc3)Oc3ccc(F)c(c3)-c3ccnn32)c1
• InChI: InChI=1S/C46H47F2N3O7S2/c1-30-11-14-35(15-12-30)60(55,56)50-23-18-36-37-19-24-59(53,54)29-45(3,4)20-8-21-46(5,33-10-7-9-32(26-33)25-31(2)44(52)57-6)51-41(17-22-49-51)38-27-34(13-16-39(38)47)58-43(37)40(48)28-42(36)50/h7,9-19,22-24,26-28,31H,8,20-21,25,29H2,1-6H3/b24-19+/t31-,46?/m1/s1
• InChIKey: IWAOVFZVJNGSLR-SGIRPDCWSA-N
• XLogP: 9.83
• TPSA: 126.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.03
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate?

The IUPAC name of methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate (CID 176798821) is methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate.

What is the SMILES notation for methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate?

The canonical SMILES for methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate is COC(=O)[C@H](C)Cc1cccc(C2(C)CCCC(C)(C)CS(=O)(=O)/C=C/c3c(c(F)cc4c3ccn4S(=O)(=O)c3ccc(C)cc3)Oc3ccc(F)c(c3)-c3ccnn32)c1.

What is the InChIKey of methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate?

The InChIKey is IWAOVFZVJNGSLR-SGIRPDCWSA-N. The full InChI is InChI=1S/C46H47F2N3O7S2/c1-30-11-14-35(15-12-30)60(55,56)50-23-18-36-37-19-24-59(53,54)29-45(3,4)20-8-21-46(5,33-10-7-9-32(26-33)25-31(2)44(52)57-6)51-41(17-22-49-51)38-27-34(13-16-39(38)47)58-43(37)40(48)28-42(36)50/h7,9-19,22-24,26-28,31H,8,20-21,25,29H2,1-6H3/b24-19+/t31-,46?/m1/s1.

What are the key properties of methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate?

methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate has a molecular weight of 856.03 g/mol, XLogP of 9.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[3-[(14E)-23,29-difluoro-7,11,11-trimethyl-20-(4-methylphenyl)sulfonyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(29),2,4,14,16,18,21,23,26(30),27-decaen-7-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 176798821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).