methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate

C39H46FN5O4S2 — CID 171076108

IUPACmethyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Sc3ccnc(c3)-c3nc2nn3C)c1
InChIInChI=1S/C39H46FN5O4S2/c1-37(2)15-9-16-39(5,26-11-8-10-25(20-26)23-38(3,4)36(46)49-7)35-43-34(45(6)44-35)32-21-27(12-17-42-32)50-33-29(14-19-51(47,48)24-37)28-13-18-41-31(28)22-30(33)40/h8,10-13,17-18,20-22,41H,9,14-16,19,23-24H2,1-7H3/t39-/m1/s1
InChIKeyORHSMHBEQPUHIC-LDLOPFEMSA-N
MW731.96 g/mol
LogP7.86
Rot. Bonds4

About methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate

methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate (PubChem CID 171076108) has the molecular formula C39H46FN5O4S2 and a molecular weight of 731.96 g/mol. Its IUPAC name is methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate
PubChem CID171076108
Molecular FormulaC39H46FN5O4S2
Molecular Weight731.96 g/mol
Exact Mass731.30
IUPAC Namemethyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Sc3ccnc(c3)-c3nc2nn3C)c1
InChIInChI=1S/C39H46FN5O4S2/c1-37(2)15-9-16-39(5,26-11-8-10-25(20-26)23-38(3,4)36(46)49-7)35-43-34(45(6)44-35)32-21-27(12-17-42-32)50-33-29(14-19-51(47,48)24-37)28-13-18-41-31(28)22-30(33)40/h8,10-13,17-18,20-22,41H,9,14-16,19,23-24H2,1-7H3/t39-/m1/s1
InChIKeyORHSMHBEQPUHIC-LDLOPFEMSA-N
XLogP7.86
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.96
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate (CID 171076108) is methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Sc3ccnc(c3)-c3nc2nn3C)c1.
What is the InChIKey of methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate?
The InChIKey is ORHSMHBEQPUHIC-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H46FN5O4S2/c1-37(2)15-9-16-39(5,26-11-8-10-25(20-26)23-38(3,4)36(46)49-7)35-43-34(45(6)44-35)32-21-27(12-17-42-32)50-33-29(14-19-51(47,48)24-37)28-13-18-41-31(28)22-30(33)40/h8,10-13,17-18,20-22,41H,9,14-16,19,23-24H2,1-7H3/t39-/m1/s1.
What are the key properties of methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate?
methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate has a molecular weight of 731.96 g/mol, XLogP of 7.86, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,28,30-pentazapentacyclo[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]phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 171076108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).