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

C37H40F2N4O6S — CID 171077622

IUPAC2-[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
SMILESCC(Oc1cccc(C2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O
InChIInChI=1S/C37H40F2N4O6S/c1-22(34(44)45)48-24-9-6-8-23(18-24)37(4)15-7-14-36(2,3)21-50(46,47)17-13-27-26-12-16-40-31(26)20-30(39)32(27)49-25-10-11-29(38)28(19-25)33-41-35(37)42-43(33)5/h6,8-12,16,18-20,22,40H,7,13-15,17,21H2,1-5H3,(H,44,45)
InChIKeyYMOXAOMIEUIWQB-UHFFFAOYSA-N
MW706.81 g/mol
LogP7.36
Rot. Bonds4

About 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

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 (PubChem CID 171077622) has the molecular formula C37H40F2N4O6S and a molecular weight of 706.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171077622
Molecular FormulaC37H40F2N4O6S
Molecular Weight706.81 g/mol
Exact Mass706.26
IUPAC Name2-[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
SMILESCC(Oc1cccc(C2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O
InChIInChI=1S/C37H40F2N4O6S/c1-22(34(44)45)48-24-9-6-8-23(18-24)37(4)15-7-14-36(2,3)21-50(46,47)17-13-27-26-12-16-40-31(26)20-30(39)32(27)49-25-10-11-29(38)28(19-25)33-41-35(37)42-43(33)5/h6,8-12,16,18-20,22,40H,7,13-15,17,21H2,1-5H3,(H,44,45)
InChIKeyYMOXAOMIEUIWQB-UHFFFAOYSA-N
XLogP7.36
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Oc1cccc(C2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is YMOXAOMIEUIWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N4O6S/c1-22(34(44)45)48-24-9-6-8-23(18-24)37(4)15-7-14-36(2,3)21-50(46,47)17-13-27-26-12-16-40-31(26)20-30(39)32(27)49-25-10-11-29(38)28(19-25)33-41-35(37)42-43(33)5/h6,8-12,16,18-20,22,40H,7,13-15,17,21H2,1-5H3,(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 706.81 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171077622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).