(2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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

C38H46FN3O6 — CID 126591823

IUPAC(2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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
SMILESCc1cc(F)c2c(c1)O[C@@H](C)COCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)cc3nc(cn13)-c1cccc-2c1
InChIInChI=1S/C38H46FN3O6/c1-23-17-28(39)33-27-10-8-9-26(20-27)29-21-42-31(40-29)19-24(2)32(34(36(43)44)48-37(4,5)6)35(42)41-13-11-38(7,12-14-41)46-16-15-45-22-25(3)47-30(33)18-23/h8-10,17-21,25,34H,11-16,22H2,1-7H3,(H,43,44)/t25-,34-/m0/s1
InChIKeyUMCZTBOKTCHUAQ-XDCSYDRFSA-N
MW659.80 g/mol
LogP7.54
Rot. Bonds3

About (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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

(2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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 (PubChem CID 126591823) has the molecular formula C38H46FN3O6 and a molecular weight of 659.80 g/mol. Its IUPAC name is (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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.

Molecular Properties

Compound Name(2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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
PubChem CID126591823
Molecular FormulaC38H46FN3O6
Molecular Weight659.80 g/mol
Exact Mass659.34
IUPAC Name(2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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
SMILESCc1cc(F)c2c(c1)O[C@@H](C)COCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)cc3nc(cn13)-c1cccc-2c1
InChIInChI=1S/C38H46FN3O6/c1-23-17-28(39)33-27-10-8-9-26(20-27)29-21-42-31(40-29)19-24(2)32(34(36(43)44)48-37(4,5)6)35(42)41-13-11-38(7,12-14-41)46-16-15-45-22-25(3)47-30(33)18-23/h8-10,17-21,25,34H,11-16,22H2,1-7H3,(H,43,44)/t25-,34-/m0/s1
InChIKeyUMCZTBOKTCHUAQ-XDCSYDRFSA-N
XLogP7.54
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.80
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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?
The IUPAC name of (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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 126591823) is (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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.
What is the SMILES notation for (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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?
The canonical SMILES for (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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 is Cc1cc(F)c2c(c1)O[C@@H](C)COCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)cc3nc(cn13)-c1cccc-2c1.
What is the InChIKey of (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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?
The InChIKey is UMCZTBOKTCHUAQ-XDCSYDRFSA-N. The full InChI is InChI=1S/C38H46FN3O6/c1-23-17-28(39)33-27-10-8-9-26(20-27)29-21-42-31(40-29)19-24(2)32(34(36(43)44)48-37(4,5)6)35(42)41-13-11-38(7,12-14-41)46-16-15-45-22-25(3)47-30(33)18-23/h8-10,17-21,25,34H,11-16,22H2,1-7H3,(H,43,44)/t25-,34-/m0/s1.
What are the key properties of (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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?
(2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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 has a molecular weight of 659.80 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(22S)-16-fluoro-4,18,22,28-tetramethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[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 is sourced from PubChem (CID 126591823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).