(6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid

C41H46F2N4O8S3 — CID 171077534

About (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid

(6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid (PubChem CID 171077534) has the molecular formula C41H46F2N4O8S3 and a molecular weight of 857.04 g/mol. Its IUPAC name is (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid
• PubChem CID: 171077534
• Molecular Formula: C41H46F2N4O8S3
• Molecular Weight: 857.04 g/mol
• Exact Mass: 856.24
• IUPAC Name: (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid
• SMILES: COC(=O)[C@H](C)Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4c3ccn4S(C)(=O)=O)Sc3cc(c(F)cc3C(=O)O)-c3nc2nn3C)c1
• InChI: InChI=1S/C41H46F2N4O8S3/c1-24(38(50)55-6)18-25-10-8-11-26(19-25)41(4)15-9-14-40(2,3)23-58(53,54)17-13-28-27-12-16-47(57(7,51)52)33(27)22-32(43)35(28)56-34-21-29(31(42)20-30(34)37(48)49)36-44-39(41)45-46(36)5/h8,10-12,16,19-22,24H,9,13-15,17-18,23H2,1-7H3,(H,48,49)/t24-,41-/m1/s1
• InChIKey: YCLKUSXOPZFOCV-KJMHKBCISA-N
• XLogP: 7.20
• TPSA: 167.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.04
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid?

The IUPAC name of (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid (CID 171077534) is (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid.

What is the SMILES notation for (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid?

The canonical SMILES for (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid is COC(=O)[C@H](C)Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4c3ccn4S(C)(=O)=O)Sc3cc(c(F)cc3C(=O)O)-c3nc2nn3C)c1.

What is the InChIKey of (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid?

The InChIKey is YCLKUSXOPZFOCV-KJMHKBCISA-N. The full InChI is InChI=1S/C41H46F2N4O8S3/c1-24(38(50)55-6)18-25-10-8-11-26(19-25)41(4)15-9-14-40(2,3)23-58(53,54)17-13-28-27-12-16-47(57(7,51)52)33(27)22-32(43)35(28)56-34-21-29(31(42)20-30(34)37(48)49)36-44-39(41)45-46(36)5/h8,10-12,16,19-22,24H,9,13-15,17-18,23H2,1-7H3,(H,48,49)/t24-,41-/m1/s1.

What are the key properties of (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid?

(6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid has a molecular weight of 857.04 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-22,28-difluoro-6-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-3,6,10,10-tetramethyl-19-methylsulfonyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid is sourced from PubChem (CID 171077534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).