2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H46F2N4O5 — CID 123548082

IUPAC2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCC(C)Oc1cc(F)c(F)cc1CCC3
InChIInChI=1S/C34H46F2N4O5/c1-21-10-7-8-17-43-34(6)13-15-39(16-14-34)31-29(30(32(41)42)45-33(3,4)5)22(2)37-28-19-24(38-40(28)31)12-9-11-23-18-25(35)26(36)20-27(23)44-21/h18-21,30H,7-17H2,1-6H3,(H,41,42)
InChIKeyJCAUNZKNEIAVHH-UHFFFAOYSA-N
MW628.76 g/mol
LogP6.76
Rot. Bonds3

About 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123548082) has the molecular formula C34H46F2N4O5 and a molecular weight of 628.76 g/mol. Its IUPAC name is 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123548082
Molecular FormulaC34H46F2N4O5
Molecular Weight628.76 g/mol
Exact Mass628.34
IUPAC Name2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCC(C)Oc1cc(F)c(F)cc1CCC3
InChIInChI=1S/C34H46F2N4O5/c1-21-10-7-8-17-43-34(6)13-15-39(16-14-34)31-29(30(32(41)42)45-33(3,4)5)22(2)37-28-19-24(38-40(28)31)12-9-11-23-18-25(35)26(36)20-27(23)44-21/h18-21,30H,7-17H2,1-6H3,(H,41,42)
InChIKeyJCAUNZKNEIAVHH-UHFFFAOYSA-N
XLogP6.76
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid
CID 118318853
(2S)-2-[(20S)-15,16-difluoro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123708020
(2S)-2-[(22R)-17-fluoro-4,22,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 73388313
2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15,17,19-decaen-3-yl)acetic acid
CID 123649634
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid
CID 86578096
2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123975305
(2S)-2-[(22R)-16-chloro-4,22,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 73386738
2-(17-chloro-4,18,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123534576
(2S)-2-[(22S)-17-cyano-4,22,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86578181
2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid
CID 123222238
ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate
CID 123584529
(2S)-2-[(20S,22Z)-16-chloro-4,20,26-trimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118318808

Frequently Asked Questions

What is the IUPAC name of 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123548082) is 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCC(C)Oc1cc(F)c(F)cc1CCC3.
What is the InChIKey of 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JCAUNZKNEIAVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F2N4O5/c1-21-10-7-8-17-43-34(6)13-15-39(16-14-34)31-29(30(32(41)42)45-33(3,4)5)22(2)37-28-19-24(38-40(28)31)12-9-11-23-18-25(35)26(36)20-27(23)44-21/h18-21,30H,7-17H2,1-6H3,(H,41,42).
What are the key properties of 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 628.76 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15,16-difluoro-4,20,26-trimethyl-19,25-dioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13,15,17-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123548082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).