3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid

C36H41FN6O2S2 — CID 174271700

IUPAC3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(C2(C)CCCC(C)(C)CSCCc3c(c(F)cc4[nH]ccc34)Sc3ccnc(c3)-c3nc2nn3C)n1)C(=O)O
InChIInChI=1S/C36H41FN6O2S2/c1-22(33(44)45)18-23-8-6-9-30(40-23)36(4)14-7-13-35(2,3)21-46-17-12-26-25-11-16-38-28(25)20-27(37)31(26)47-24-10-15-39-29(19-24)32-41-34(36)42-43(32)5/h6,8-11,15-16,19-20,22,38H,7,12-14,17-18,21H2,1-5H3,(H,44,45)
InChIKeySPDIXMWAGXSTLO-UHFFFAOYSA-N
MW672.90 g/mol
LogP8.10
Rot. Bonds4

About 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid

3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid (PubChem CID 174271700) has the molecular formula C36H41FN6O2S2 and a molecular weight of 672.90 g/mol. Its IUPAC name is 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid
PubChem CID174271700
Molecular FormulaC36H41FN6O2S2
Molecular Weight672.90 g/mol
Exact Mass672.27
IUPAC Name3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(C2(C)CCCC(C)(C)CSCCc3c(c(F)cc4[nH]ccc34)Sc3ccnc(c3)-c3nc2nn3C)n1)C(=O)O
InChIInChI=1S/C36H41FN6O2S2/c1-22(33(44)45)18-23-8-6-9-30(40-23)36(4)14-7-13-35(2,3)21-46-17-12-26-25-11-16-38-28(25)20-27(37)31(26)47-24-10-15-39-29(19-24)32-41-34(36)42-43(32)5/h6,8-11,15-16,19-20,22,38H,7,12-14,17-18,21H2,1-5H3,(H,44,45)
InChIKeySPDIXMWAGXSTLO-UHFFFAOYSA-N
XLogP8.10
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.90
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-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-methylpropanoic acid
CID 174270957
[(2R)-2-acetyloxy-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]propyl] acetate
CID 176798690
(2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-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-methylpropanoic acid
CID 171077585
2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid
CID 174270735
(2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-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)-3-pyridinyl]-2-methylpropanoic acid
CID 171076836
acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
CID 171078899
(2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid
CID 171079125
3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-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]-2-methylpropanoic acid
CID 174265674
2-[[3-(22,28-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-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]methyl]-3,3,3-trifluoropropanoic acid
CID 174269369
2-(methoxymethyl)-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-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]propanoic acid
CID 174272229
2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12-oxo-12λ4,24-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]propanoic acid
CID 174270313
(2R)-3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-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-methylpropanoic acid
CID 171077904

Frequently Asked Questions

What is the IUPAC name of 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid?
The IUPAC name of 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid (CID 174271700) is 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid is CC(Cc1cccc(C2(C)CCCC(C)(C)CSCCc3c(c(F)cc4[nH]ccc34)Sc3ccnc(c3)-c3nc2nn3C)n1)C(=O)O.
What is the InChIKey of 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid?
The InChIKey is SPDIXMWAGXSTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O2S2/c1-22(33(44)45)18-23-8-6-9-30(40-23)36(4)14-7-13-35(2,3)21-46-17-12-26-25-11-16-38-28(25)20-27(37)31(26)47-24-10-15-39-29(19-24)32-41-34(36)42-43(32)5/h6,8-11,15-16,19-20,22,38H,7,12-14,17-18,21H2,1-5H3,(H,44,45).
What are the key properties of 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid?
3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid has a molecular weight of 672.90 g/mol, XLogP of 8.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(22-fluoro-3,6,10,10-tetramethyl-12,24-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)-2-pyridinyl]-2-methylpropanoic acid is sourced from PubChem (CID 174271700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).