2-[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]propanoic acid

C37H39FN8O3 — CID 175989070

IUPAC2-[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]propanoic acid
SMILESCC(C(=O)O)c1cccc([C@@]2(C)CCCCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1
InChIInChI=1S/C37H39FN8O3/c1-22(34(47)48)23-9-8-10-24(17-23)37(4)14-7-6-13-36(2,3)31-21-46(44-42-31)20-27-26-12-16-39-29(26)19-28(38)32(27)49-25-11-15-40-30(18-25)33-41-35(37)43-45(33)5/h8-12,15-19,21-22,39H,6-7,13-14,20H2,1-5H3,(H,47,48)/t22?,37-/m1/s1
InChIKeyRVRVGESVGPUHHV-PJEKPIEYSA-N
MW662.77 g/mol
LogP7.28
Rot. Bonds3

About 2-[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]propanoic acid

2-[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]propanoic acid (PubChem CID 175989070) has the molecular formula C37H39FN8O3 and a molecular weight of 662.77 g/mol. Its IUPAC name is 2-[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]propanoic acid.

Molecular Properties

Compound Name2-[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]propanoic acid
PubChem CID175989070
Molecular FormulaC37H39FN8O3
Molecular Weight662.77 g/mol
Exact Mass662.31
IUPAC Name2-[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]propanoic acid
SMILESCC(C(=O)O)c1cccc([C@@]2(C)CCCCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1
InChIInChI=1S/C37H39FN8O3/c1-22(34(47)48)23-9-8-10-24(17-23)37(4)14-7-6-13-36(2,3)31-21-46(44-42-31)20-27-26-12-16-39-29(26)19-28(38)32(27)49-25-11-15-40-30(18-25)33-41-35(37)43-45(33)5/h8-12,15-19,21-22,39H,6-7,13-14,20H2,1-5H3,(H,47,48)/t22?,37-/m1/s1
InChIKeyRVRVGESVGPUHHV-PJEKPIEYSA-N
XLogP7.28
TPSA136.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[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]propanoic acid with MolForge

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Related Compounds

(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
(6R)-6-(cyclohexatrienyl)-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-undecaene
CID 176852444
(6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine
CID 171078800
(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
(2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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 176798837
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
3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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]-3-hydroxypropanoic acid
CID 174269485
2-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)phenoxy]propanoic acid
CID 171077622
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
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
3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid
CID 171078965
(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

Frequently Asked Questions

What is the IUPAC name of 2-[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]propanoic acid?
The IUPAC name of 2-[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]propanoic acid (CID 175989070) is 2-[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]propanoic acid.
What is the SMILES notation for 2-[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]propanoic acid?
The canonical SMILES for 2-[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]propanoic acid is CC(C(=O)O)c1cccc([C@@]2(C)CCCCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1.
What is the InChIKey of 2-[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]propanoic acid?
The InChIKey is RVRVGESVGPUHHV-PJEKPIEYSA-N. The full InChI is InChI=1S/C37H39FN8O3/c1-22(34(47)48)23-9-8-10-24(17-23)37(4)14-7-6-13-36(2,3)31-21-46(44-42-31)20-27-26-12-16-39-29(26)19-28(38)32(27)49-25-11-15-40-30(18-25)33-41-35(37)43-45(33)5/h8-12,15-19,21-22,39H,6-7,13-14,20H2,1-5H3,(H,47,48)/t22?,37-/m1/s1.
What are the key properties of 2-[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]propanoic acid?
2-[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]propanoic acid has a molecular weight of 662.77 g/mol, XLogP of 7.28, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]propanoic acid is sourced from PubChem (CID 175989070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).