(2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H47ClFN3O6 — CID 126591958

IUPAC(2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),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)c(C)c3nc(c(Cl)n13)-c1cccc-2c1
InChIInChI=1S/C39H47ClFN3O6/c1-22-18-28(41)31-26-10-9-11-27(20-26)32-34(40)44-35(42-32)25(4)24(3)30(33(37(45)46)50-38(5,6)7)36(44)43-14-12-39(8,13-15-43)48-17-16-47-21-23(2)49-29(31)19-22/h9-11,18-20,23,33H,12-17,21H2,1-8H3,(H,45,46)/t23-,33-/m0/s1
InChIKeyKMNTWUXRZPWKIK-WYOOIXGGSA-N
MW708.27 g/mol
LogP8.50
Rot. Bonds3

About (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126591958) has the molecular formula C39H47ClFN3O6 and a molecular weight of 708.27 g/mol. Its IUPAC name is (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126591958
Molecular FormulaC39H47ClFN3O6
Molecular Weight708.27 g/mol
Exact Mass707.31
IUPAC Name(2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),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)c(C)c3nc(c(Cl)n13)-c1cccc-2c1
InChIInChI=1S/C39H47ClFN3O6/c1-22-18-28(41)31-26-10-9-11-27(20-26)32-34(40)44-35(42-32)25(4)24(3)30(33(37(45)46)50-38(5,6)7)36(44)43-14-12-39(8,13-15-43)48-17-16-47-21-23(2)49-29(31)19-22/h9-11,18-20,23,33H,12-17,21H2,1-8H3,(H,45,46)/t23-,33-/m0/s1
InChIKeyKMNTWUXRZPWKIK-WYOOIXGGSA-N
XLogP8.50
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.27
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126591958) is (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),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)c(C)c3nc(c(Cl)n13)-c1cccc-2c1.
What is the InChIKey of (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KMNTWUXRZPWKIK-WYOOIXGGSA-N. The full InChI is InChI=1S/C39H47ClFN3O6/c1-22-18-28(41)31-26-10-9-11-27(20-26)32-34(40)44-35(42-32)25(4)24(3)30(33(37(45)46)50-38(5,6)7)36(44)43-14-12-39(8,13-15-43)48-17-16-47-21-23(2)49-29(31)19-22/h9-11,18-20,23,33H,12-17,21H2,1-8H3,(H,45,46)/t23-,33-/m0/s1.
What are the key properties of (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 708.27 g/mol, XLogP of 8.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(22S)-8-chloro-16-fluoro-4,5,18,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126591958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).