methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate

C46H49F3N4O6S3 — CID 171076048

IUPACmethyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate
SMILESCOC(=O)[C@@H](C)Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)c(F)c4c3ccn4S(=O)(=O)c3ccc(C)cc3)Sc3ccc(F)c(c3)-c3nc2nn3C)c1
InChIInChI=1S/C46H49F3N4O6S3/c1-28-12-15-33(16-13-28)62(57,58)53-22-18-34-35-19-23-61(55,56)27-45(3,4)20-9-21-46(5,31-11-8-10-30(25-31)24-29(2)43(54)59-7)44-50-42(52(6)51-44)36-26-32(14-17-37(36)47)60-41(35)39(49)38(48)40(34)53/h8,10-18,22,25-26,29H,9,19-21,23-24,27H2,1-7H3/t29-,46+/m0/s1
InChIKeyBDIBPDRCWFQDEP-BAXOWNPCSA-N
MW907.11 g/mol
LogP9.38
Rot. Bonds6

About methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate

methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate (PubChem CID 171076048) has the molecular formula C46H49F3N4O6S3 and a molecular weight of 907.11 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate
PubChem CID171076048
Molecular FormulaC46H49F3N4O6S3
Molecular Weight907.11 g/mol
Exact Mass906.28
IUPAC Namemethyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate
SMILESCOC(=O)[C@@H](C)Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)c(F)c4c3ccn4S(=O)(=O)c3ccc(C)cc3)Sc3ccc(F)c(c3)-c3nc2nn3C)c1
InChIInChI=1S/C46H49F3N4O6S3/c1-28-12-15-33(16-13-28)62(57,58)53-22-18-34-35-19-23-61(55,56)27-45(3,4)20-9-21-46(5,31-11-8-10-30(25-31)24-29(2)43(54)59-7)44-50-42(52(6)51-44)36-26-32(14-17-37(36)47)60-41(35)39(49)38(48)40(34)53/h8,10-18,22,25-26,29H,9,19-21,23-24,27H2,1-7H3/t29-,46+/m0/s1
InChIKeyBDIBPDRCWFQDEP-BAXOWNPCSA-N
XLogP9.38
TPSA130.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.11
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate (CID 171076048) is methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate is COC(=O)[C@@H](C)Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)c(F)c4c3ccn4S(=O)(=O)c3ccc(C)cc3)Sc3ccc(F)c(c3)-c3nc2nn3C)c1.
What is the InChIKey of methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate?
The InChIKey is BDIBPDRCWFQDEP-BAXOWNPCSA-N. The full InChI is InChI=1S/C46H49F3N4O6S3/c1-28-12-15-33(16-13-28)62(57,58)53-22-18-34-35-19-23-61(55,56)27-45(3,4)20-9-21-46(5,31-11-8-10-30(25-31)24-29(2)43(54)59-7)44-50-42(52(6)51-44)36-26-32(14-17-37(36)47)60-41(35)39(49)38(48)40(34)53/h8,10-18,22,25-26,29H,9,19-21,23-24,27H2,1-7H3/t29-,46+/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate?
methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate has a molecular weight of 907.11 g/mol, XLogP of 9.38, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-[3-[(6R)-21,22,28-trifluoro-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]phenyl]propanoate is sourced from PubChem (CID 171076048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).