methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate

C45H49F2N5O6S3 — CID 171076162

About methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate

methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate (PubChem CID 171076162) has the molecular formula C45H49F2N5O6S3 and a molecular weight of 890.11 g/mol. Its IUPAC name is methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate
• PubChem CID: 171076162
• Molecular Formula: C45H49F2N5O6S3
• Molecular Weight: 890.11 g/mol
• Exact Mass: 889.28
• IUPAC Name: methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate
• SMILES: COC(=O)[C@@H](C)Cc1cccc(C2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4c3ccn4S(=O)(=O)c3ccc(C)cc3)Sc3ccc(F)c(c3)-c3nc2nn3C)n1
• InChI: InChI=1S/C45H49F2N5O6S3/c1-28-12-15-32(16-13-28)61(56,57)52-22-18-33-34-19-23-60(54,55)27-44(3,4)20-9-21-45(5,39-11-8-10-30(48-39)24-29(2)42(53)58-7)43-49-41(51(6)50-43)35-25-31(14-17-36(35)46)59-40(34)37(47)26-38(33)52/h8,10-18,22,25-26,29H,9,19-21,23-24,27H2,1-7H3/t29-,45?/m0/s1
• InChIKey: PYYITFBNOUKAIV-ZZPWXHLQSA-N
• XLogP: 8.63
• TPSA: 143.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.11
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate?

The IUPAC name of methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate (CID 171076162) is methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate.

What is the SMILES notation for methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate?

The canonical SMILES for methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate is COC(=O)[C@@H](C)Cc1cccc(C2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4c3ccn4S(=O)(=O)c3ccc(C)cc3)Sc3ccc(F)c(c3)-c3nc2nn3C)n1.

What is the InChIKey of methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate?

The InChIKey is PYYITFBNOUKAIV-ZZPWXHLQSA-N. The full InChI is InChI=1S/C45H49F2N5O6S3/c1-28-12-15-32(16-13-28)61(56,57)52-22-18-33-34-19-23-60(54,55)27-44(3,4)20-9-21-45(5,39-11-8-10-30(48-39)24-29(2)42(53)58-7)43-49-41(51(6)50-43)35-25-31(14-17-36(35)46)59-40(34)37(47)26-38(33)52/h8,10-18,22,25-26,29H,9,19-21,23-24,27H2,1-7H3/t29-,45?/m0/s1.

What are the key properties of methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate?

methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate has a molecular weight of 890.11 g/mol, XLogP of 8.63, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[6-[22,28-difluoro-3,6,10,10-tetramethyl-19-(4-methylphenyl)sulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]-2-pyridinyl]-2-methylpropanoate is sourced from PubChem (CID 171076162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).