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

C37H36F2N4O5 — CID 171078411

IUPAC3-[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
SMILESCN1CC(=O)CCCC(C)(c2cccc(CCC(=O)O)c2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2CCC1=O
InChIInChI=1S/C37H36F2N4O5/c1-37(23-6-3-5-22(17-23)8-13-34(46)47)15-4-7-24(44)21-43(2)33(45)12-10-27-26-14-16-40-31(26)19-30(39)35(27)48-25-9-11-29(38)28(18-25)36-41-20-32(37)42-36/h3,5-6,9,11,14,16-20,40H,4,7-8,10,12-13,15,21H2,1-2H3,(H,41,42)(H,46,47)
InChIKeyBXRWAWHIASUSLD-UHFFFAOYSA-N
MW654.71 g/mol
LogP7.10
Rot. Bonds4

About 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

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 (PubChem CID 171078411) has the molecular formula C37H36F2N4O5 and a molecular weight of 654.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID171078411
Molecular FormulaC37H36F2N4O5
Molecular Weight654.71 g/mol
Exact Mass654.27
IUPAC Name3-[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
SMILESCN1CC(=O)CCCC(C)(c2cccc(CCC(=O)O)c2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2CCC1=O
InChIInChI=1S/C37H36F2N4O5/c1-37(23-6-3-5-22(17-23)8-13-34(46)47)15-4-7-24(44)21-43(2)33(45)12-10-27-26-14-16-40-31(26)19-30(39)35(27)48-25-9-11-29(38)28(18-25)36-41-20-32(37)42-36/h3,5-6,9,11,14,16-20,40H,4,7-8,10,12-13,15,21H2,1-2H3,(H,41,42)(H,46,47)
InChIKeyBXRWAWHIASUSLD-UHFFFAOYSA-N
XLogP7.10
TPSA128.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.71
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-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]acetic acid
CID 174249889
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-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-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[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 174249932
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-(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-(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-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[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 171079534
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
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-(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
23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one
CID 171078118

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(=O)CCCC(C)(c2cccc(CCC(=O)O)c2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2CCC1=O.
What is the InChIKey of 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?
The InChIKey is BXRWAWHIASUSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N4O5/c1-37(23-6-3-5-22(17-23)8-13-34(46)47)15-4-7-24(44)21-43(2)33(45)12-10-27-26-14-16-40-31(26)19-30(39)35(27)48-25-9-11-29(38)28(18-25)36-41-20-32(37)42-36/h3,5-6,9,11,14,16-20,40H,4,7-8,10,12-13,15,21H2,1-2H3,(H,41,42)(H,46,47).
What are the key properties of 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?
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 has a molecular weight of 654.71 g/mol, XLogP of 7.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171078411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).