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

C36H35F2N7O4 — CID 171079105

IUPAC3-[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
SMILESCc1c2nnn1Cc1c(c(F)cc3[nH]ccc13)Oc1ccc(F)c(c1)-c1nc(nn1C)C(C)(c1cccc(CCC(=O)O)c1)CCCOC2
InChIInChI=1S/C36H35F2N7O4/c1-21-31-20-48-15-5-13-36(2,23-7-4-6-22(16-23)8-11-32(46)47)35-40-34(44(3)42-35)26-17-24(9-10-28(26)37)49-33-27(19-45(21)43-41-31)25-12-14-39-30(25)18-29(33)38/h4,6-7,9-10,12,14,16-18,39H,5,8,11,13,15,19-20H2,1-3H3,(H,46,47)
InChIKeyNMLJMBOSRHOWPS-UHFFFAOYSA-N
MW667.72 g/mol
LogP6.62
Rot. Bonds4

About 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

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 (PubChem CID 171079105) has the molecular formula C36H35F2N7O4 and a molecular weight of 667.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID171079105
Molecular FormulaC36H35F2N7O4
Molecular Weight667.72 g/mol
Exact Mass667.27
IUPAC Name3-[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
SMILESCc1c2nnn1Cc1c(c(F)cc3[nH]ccc13)Oc1ccc(F)c(c1)-c1nc(nn1C)C(C)(c1cccc(CCC(=O)O)c1)CCCOC2
InChIInChI=1S/C36H35F2N7O4/c1-21-31-20-48-15-5-13-36(2,23-7-4-6-22(16-23)8-11-32(46)47)35-40-34(44(3)42-35)26-17-24(9-10-28(26)37)49-33-27(19-45(21)43-41-31)25-12-14-39-30(25)18-29(33)38/h4,6-7,9-10,12,14,16-18,39H,5,8,11,13,15,19-20H2,1-3H3,(H,46,47)
InChIKeyNMLJMBOSRHOWPS-UHFFFAOYSA-N
XLogP6.62
TPSA132.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.72
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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-(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
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
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
(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
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-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-6,11,11,14-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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2nnn1Cc1c(c(F)cc3[nH]ccc13)Oc1ccc(F)c(c1)-c1nc(nn1C)C(C)(c1cccc(CCC(=O)O)c1)CCCOC2.
What is the InChIKey of 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?
The InChIKey is NMLJMBOSRHOWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N7O4/c1-21-31-20-48-15-5-13-36(2,23-7-4-6-22(16-23)8-11-32(46)47)35-40-34(44(3)42-35)26-17-24(9-10-28(26)37)49-33-27(19-45(21)43-41-31)25-12-14-39-30(25)18-29(33)38/h4,6-7,9-10,12,14,16-18,39H,5,8,11,13,15,19-20H2,1-3H3,(H,46,47).
What are the key properties of 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?
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 has a molecular weight of 667.72 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171079105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).