(2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C40H54FN3O4 — CID 91864582

IUPAC(2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(CN2CCCCCCOC3(C)CCN(CC3)c3c(c(C)nc(C)c3[C@H](OC(C)(C)C)C(=O)O)-c3ccc(cc3)C2)ccc1F
InChIInChI=1S/C40H54FN3O4/c1-27-24-31(14-17-33(27)41)26-43-20-10-8-9-11-23-47-40(7)18-21-44(22-19-40)36-34(32-15-12-30(25-43)13-16-32)28(2)42-29(3)35(36)37(38(45)46)48-39(4,5)6/h12-17,24,37H,8-11,18-23,25-26H2,1-7H3,(H,45,46)/t37-/m0/s1
InChIKeyIBLBYWUQGLCVIS-QNGWXLTQSA-N
MW659.89 g/mol
LogP8.71
Rot. Bonds5

About (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 91864582) has the molecular formula C40H54FN3O4 and a molecular weight of 659.89 g/mol. Its IUPAC name is (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID91864582
Molecular FormulaC40H54FN3O4
Molecular Weight659.89 g/mol
Exact Mass659.41
IUPAC Name(2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(CN2CCCCCCOC3(C)CCN(CC3)c3c(c(C)nc(C)c3[C@H](OC(C)(C)C)C(=O)O)-c3ccc(cc3)C2)ccc1F
InChIInChI=1S/C40H54FN3O4/c1-27-24-31(14-17-33(27)41)26-43-20-10-8-9-11-23-47-40(7)18-21-44(22-19-40)36-34(32-15-12-30(25-43)13-16-32)28(2)42-29(3)35(36)37(38(45)46)48-39(4,5)6/h12-17,24,37H,8-11,18-23,25-26H2,1-7H3,(H,45,46)/t37-/m0/s1
InChIKeyIBLBYWUQGLCVIS-QNGWXLTQSA-N
XLogP8.71
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.89
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

ethane;2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2(7),3,5,8(27),9,11(26)-hexaen-3-yl]acetic acid;2-methylpropan-2-ol
CID 144908396
(2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118334218
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 137432210
ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 140878895
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607722
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118307744
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126573135
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-ethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 137432320
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134610932
2-[4-(4-fluoro-4-methylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123303843
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)-1-hydroxypropyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607717
(2S)-2-[4-(2-azaspiro[4.6]undecan-2-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126573852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 91864582) is (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(CN2CCCCCCOC3(C)CCN(CC3)c3c(c(C)nc(C)c3[C@H](OC(C)(C)C)C(=O)O)-c3ccc(cc3)C2)ccc1F.
What is the InChIKey of (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IBLBYWUQGLCVIS-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H54FN3O4/c1-27-24-31(14-17-33(27)41)26-43-20-10-8-9-11-23-47-40(7)18-21-44(22-19-40)36-34(32-15-12-30(25-43)13-16-32)28(2)42-29(3)35(36)37(38(45)46)48-39(4,5)6/h12-17,24,37H,8-11,18-23,25-26H2,1-7H3,(H,45,46)/t37-/m0/s1.
What are the key properties of (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 659.89 g/mol, XLogP of 8.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[13-[(4-fluoro-3-methylphenyl)methyl]-4,6,21-trimethyl-20-oxa-1,5,13-triazatetracyclo[19.2.2.28,11.02,7]heptacosa-2,4,6,8(27),9,11(26)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 91864582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).