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

C36H35F2N7O3 — CID 171079643

IUPAC3-[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
SMILESO=C(O)CCc1cccc(C2CCCCCc3nnn(n3)CCCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ncc2[nH]3)c1
InChIInChI=1S/C36H35F2N7O3/c37-29-13-12-24-19-28(29)36-40-21-32(41-36)25(23-7-4-6-22(18-23)11-14-34(46)47)8-2-1-3-10-33-42-44-45(43-33)17-5-9-27-26-15-16-39-31(26)20-30(38)35(27)48-24/h4,6-7,12-13,15-16,18-21,25,39H,1-3,5,8-11,14,17H2,(H,40,41)(H,46,47)
InChIKeyQKUVOBJDEFZYON-UHFFFAOYSA-N
MW651.72 g/mol
LogP7.51
Rot. Bonds4

About 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

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 (PubChem CID 171079643) has the molecular formula C36H35F2N7O3 and a molecular weight of 651.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID171079643
Molecular FormulaC36H35F2N7O3
Molecular Weight651.72 g/mol
Exact Mass651.28
IUPAC Name3-[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
SMILESO=C(O)CCc1cccc(C2CCCCCc3nnn(n3)CCCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ncc2[nH]3)c1
InChIInChI=1S/C36H35F2N7O3/c37-29-13-12-24-19-28(29)36-40-21-32(41-36)25(23-7-4-6-22(18-23)11-14-34(46)47)8-2-1-3-10-33-42-44-45(43-33)17-5-9-27-26-15-16-39-31(26)20-30(38)35(27)48-24/h4,6-7,12-13,15-16,18-21,25,39H,1-3,5,8-11,14,17H2,(H,40,41)(H,46,47)
InChIKeyQKUVOBJDEFZYON-UHFFFAOYSA-N
XLogP7.51
TPSA134.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079644
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
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-(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-(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
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-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[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 176852593
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-(22,28-difluoro-6,10,10-trimethyl-13,13-dioxo-24-oxa-13λ6-thia-3,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2,4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]propanoic acid
CID 171076843

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCc1cccc(C2CCCCCc3nnn(n3)CCCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ncc2[nH]3)c1.
What is the InChIKey of 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?
The InChIKey is QKUVOBJDEFZYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N7O3/c37-29-13-12-24-19-28(29)36-40-21-32(41-36)25(23-7-4-6-22(18-23)11-14-34(46)47)8-2-1-3-10-33-42-44-45(43-33)17-5-9-27-26-15-16-39-31(26)20-30(38)35(27)48-24/h4,6-7,12-13,15-16,18-21,25,39H,1-3,5,8-11,14,17H2,(H,40,41)(H,46,47).
What are the key properties of 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?
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 has a molecular weight of 651.72 g/mol, XLogP of 7.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171079643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).