2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid

C37H41N5O4S — CID 144902798

IUPAC2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid
SMILESCc1cc2nc3sc2c(c1CC(=O)O)-c1ccc2c(c1)C(CCCCCOc1c(ccc4c1cnn4C)C1CN3CCN1C)CCO2
InChIInChI=1S/C37H41N5O4S/c1-22-17-29-36-34(26(22)19-33(43)44)24-8-11-32-27(18-24)23(12-16-45-32)7-5-4-6-15-46-35-25(9-10-30-28(35)20-38-41(30)3)31-21-42(14-13-40(31)2)37(39-29)47-36/h8-11,17-18,20,23,31H,4-7,12-16,19,21H2,1-3H3,(H,43,44)
InChIKeyHOJDAKIBJVIQIU-UHFFFAOYSA-N
MW651.83 g/mol
LogP7.10
Rot. Bonds2

About 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid

2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid (PubChem CID 144902798) has the molecular formula C37H41N5O4S and a molecular weight of 651.83 g/mol. Its IUPAC name is 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid
PubChem CID144902798
Molecular FormulaC37H41N5O4S
Molecular Weight651.83 g/mol
Exact Mass651.29
IUPAC Name2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid
SMILESCc1cc2nc3sc2c(c1CC(=O)O)-c1ccc2c(c1)C(CCCCCOc1c(ccc4c1cnn4C)C1CN3CCN1C)CCO2
InChIInChI=1S/C37H41N5O4S/c1-22-17-29-36-34(26(22)19-33(43)44)24-8-11-32-27(18-24)23(12-16-45-32)7-5-4-6-15-46-35-25(9-10-30-28(35)20-38-41(30)3)31-21-42(14-13-40(31)2)37(39-29)47-36/h8-11,17-18,20,23,31H,4-7,12-16,19,21H2,1-3H3,(H,43,44)
InChIKeyHOJDAKIBJVIQIU-UHFFFAOYSA-N
XLogP7.10
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.83
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid with MolForge

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Related Compounds

2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289743
2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 142316683
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid
CID 118319754
2-(4,19-dimethyl-29-oxa-8-thia-13,15,19,37,38-pentazaheptacyclo[24.6.2.215,18.16,9.110,14.02,7.030,34]octatriaconta-1(33),2,4,6,9(38),10(37),11,13,30(34),31-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123537984
2-[7-(4-chlorophenyl)-2-[3-[1-(2-methoxyethyl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134399947
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid
CID 118319790
2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289941
2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid
CID 134399851
2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289688
2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289924
2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 134399455
tert-butyl 4-[7-(4-chlorophenyl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-2-(1-methylindazol-5-yl)piperazine-1-carboxylate
CID 90008983

Frequently Asked Questions

What is the IUPAC name of 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid?
The IUPAC name of 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid (CID 144902798) is 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid.
What is the SMILES notation for 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid?
The canonical SMILES for 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid is Cc1cc2nc3sc2c(c1CC(=O)O)-c1ccc2c(c1)C(CCCCCOc1c(ccc4c1cnn4C)C1CN3CCN1C)CCO2.
What is the InChIKey of 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid?
The InChIKey is HOJDAKIBJVIQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O4S/c1-22-17-29-36-34(26(22)19-33(43)44)24-8-11-32-27(18-24)23(12-16-45-32)7-5-4-6-15-46-35-25(9-10-30-28(35)20-38-41(30)3)31-21-42(14-13-40(31)2)37(39-29)47-36/h8-11,17-18,20,23,31H,4-7,12-16,19,21H2,1-3H3,(H,43,44).
What are the key properties of 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid?
2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid has a molecular weight of 651.83 g/mol, XLogP of 7.10, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid is sourced from PubChem (CID 144902798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).