3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid

C36H38F2N4O4S — CID 174267868

IUPAC3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid
SMILESCn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3[nH]ccc3c1CCSCC(C)(C)OCCC2(C)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C36H38F2N4O4S/c1-35(2)21-47-17-13-26-25-12-15-39-30(25)20-29(38)32(26)46-24-9-10-28(37)27(19-24)33-40-34(41-42(33)4)36(3,14-16-45-35)23-7-5-6-22(18-23)8-11-31(43)44/h5-7,9-10,12,15,18-20,39H,8,11,13-14,16-17,21H2,1-4H3,(H,43,44)
InChIKeyXBQWQQJLRWZXKI-UHFFFAOYSA-N
MW660.79 g/mol
LogP7.83
Rot. Bonds4

About 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid

3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid (PubChem CID 174267868) has the molecular formula C36H38F2N4O4S and a molecular weight of 660.79 g/mol. Its IUPAC name is 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid.

Molecular Properties

Compound Name3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid
PubChem CID174267868
Molecular FormulaC36H38F2N4O4S
Molecular Weight660.79 g/mol
Exact Mass660.26
IUPAC Name3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid
SMILESCn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3[nH]ccc3c1CCSCC(C)(C)OCCC2(C)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C36H38F2N4O4S/c1-35(2)21-47-17-13-26-25-12-15-39-30(25)20-29(38)32(26)46-24-9-10-28(37)27(19-24)33-40-34(41-42(33)4)36(3,14-16-45-35)23-7-5-6-22(18-23)8-11-31(43)44/h5-7,9-10,12,15,18-20,39H,8,11,13-14,16-17,21H2,1-4H3,(H,43,44)
InChIKeyXBQWQQJLRWZXKI-UHFFFAOYSA-N
XLogP7.83
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid with MolForge

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Related Compounds

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
3-[3-(24,30-difluoro-3,6,32-trimethyl-10,26-dioxa-3,4,13,14,15,21,33-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-undecaen-6-yl)phenyl]propanoic acid
CID 171079105
3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol
CID 171077244
(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-(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
propan-2-yl (2S)-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]-2-methylpropanoate
CID 171076101
3-[3-(23,29-difluoro-6-methyl-25-oxa-3,12,20,31,32-pentazahexacyclo[24.3.1.12,5.110,13.016,24.017,21]dotriaconta-1(29),2,4,10,12,16,18,21,23,26(30),27-undecaen-6-yl)phenyl]propanoic acid
CID 171079400
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
3-[3-(23,29-difluoro-6,12-dimethyl-10,13-dioxo-25-oxa-3,12,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid
CID 171078411
3-[3-(24,30-difluoro-6-methyl-13,26-dioxa-3,9,21,32,33-pentazahexacyclo[25.3.1.12,5.17,10.017,25.018,22]tritriaconta-1(30),2,4,7,9,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079730
(2S)-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]-2-methyl-N-methylsulfonylpropanamide
CID 171076606

Frequently Asked Questions

What is the IUPAC name of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid?
The IUPAC name of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid (CID 174267868) is 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid.
What is the SMILES notation for 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid?
The canonical SMILES for 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid is Cn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3[nH]ccc3c1CCSCC(C)(C)OCCC2(C)c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid?
The InChIKey is XBQWQQJLRWZXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N4O4S/c1-35(2)21-47-17-13-26-25-12-15-39-30(25)20-29(38)32(26)46-24-9-10-28(37)27(19-24)33-40-34(41-42(33)4)36(3,14-16-45-35)23-7-5-6-22(18-23)8-11-31(43)44/h5-7,9-10,12,15,18-20,39H,8,11,13-14,16-17,21H2,1-4H3,(H,43,44).
What are the key properties of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid?
3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid has a molecular weight of 660.79 g/mol, XLogP of 7.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-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]propanoic acid is sourced from PubChem (CID 174267868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).