3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid

C32H31F2N3O4S — CID 177318760

IUPAC3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C2CCCS(=O)CCc3c(c(F)cc4[nH]ccc34)OC3=CC=C(F)C(C3)c3ncc2[nH]3)c1
InChIInChI=1S/C32H31F2N3O4S/c33-26-8-7-21-16-25(26)32-36-18-29(37-32)22(20-4-1-3-19(15-20)6-9-30(38)39)5-2-13-42(40)14-11-24-23-10-12-35-28(23)17-27(34)31(24)41-21/h1,3-4,7-8,10,12,15,17-18,22,25,35H,2,5-6,9,11,13-14,16H2,(H,36,37)(H,38,39)
InChIKeyAOXKHFXJUNODFO-UHFFFAOYSA-N
MW591.68 g/mol
LogP6.57
Rot. Bonds4

About 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid

3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid (PubChem CID 177318760) has the molecular formula C32H31F2N3O4S and a molecular weight of 591.68 g/mol. Its IUPAC name is 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid
PubChem CID177318760
Molecular FormulaC32H31F2N3O4S
Molecular Weight591.68 g/mol
Exact Mass591.20
IUPAC Name3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C2CCCS(=O)CCc3c(c(F)cc4[nH]ccc34)OC3=CC=C(F)C(C3)c3ncc2[nH]3)c1
InChIInChI=1S/C32H31F2N3O4S/c33-26-8-7-21-16-25(26)32-36-18-29(37-32)22(20-4-1-3-19(15-20)6-9-30(38)39)5-2-13-42(40)14-11-24-23-10-12-35-28(23)17-27(34)31(24)41-21/h1,3-4,7-8,10,12,15,17-18,22,25,35H,2,5-6,9,11,13-14,16H2,(H,36,37)(H,38,39)
InChIKeyAOXKHFXJUNODFO-UHFFFAOYSA-N
XLogP6.57
TPSA108.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-(26,32-difluoro-28-oxa-3,13,14,15,23,34,35-heptazahexacyclo[27.3.1.12,5.112,15.019,27.020,24]pentatriaconta-1(32),2,4,12(34),13,19,21,24,26,29(33),30-undecaen-6-yl)phenyl]propanoic acid
CID 171079643
3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid
CID 174267815
3-[3-(9,9,22,28-tetrafluoro-12-oxo-24-oxa-3,11,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),4,15,17,20,22,25(29),26-octaen-6-yl)phenyl]propanoic acid
CID 171078664
24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid
CID 174266584
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
3-[3-(22,28-difluoro-11,11-dimethyl-13,13-dioxo-9,24-dioxa-13λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]propanoic acid
CID 171076777
3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid
CID 171078616
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-(24,30-difluoro-6-methyl-26-oxa-14-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079503
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-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid
CID 171079305
3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 176852481

Frequently Asked Questions

What is the IUPAC name of 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid (CID 177318760) is 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid is O=C(O)CCc1cccc(C2CCCS(=O)CCc3c(c(F)cc4[nH]ccc34)OC3=CC=C(F)C(C3)c3ncc2[nH]3)c1.
What is the InChIKey of 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid?
The InChIKey is AOXKHFXJUNODFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O4S/c33-26-8-7-21-16-25(26)32-36-18-29(37-32)22(20-4-1-3-19(15-20)6-9-30(38)39)5-2-13-42(40)14-11-24-23-10-12-35-28(23)17-27(34)31(24)41-21/h1,3-4,7-8,10,12,15,17-18,22,25,35H,2,5-6,9,11,13-14,16H2,(H,36,37)(H,38,39).
What are the key properties of 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid?
3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid has a molecular weight of 591.68 g/mol, XLogP of 6.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(20,26-difluoro-10-oxo-22-oxa-10λ4-thia-3,17,28-triazapentacyclo[21.3.1.12,5.013,21.014,18]octacosa-2,4,13,15,18,20,23,25-octaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 177318760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).