(2S)-2-[(22S)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H45ClFN3O6 — CID 126591901

IUPAC(2S)-2-[(22S)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c2n3c(Cl)c(nc3c1C)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)COCCOC1(C)CCN2CC1
InChIInChI=1S/C38H45ClFN3O6/c1-22-21-46-17-18-47-38(7)13-15-42(16-14-38)35-30(32(36(44)45)49-37(4,5)6)23(2)24(3)34-41-31(33(39)43(34)35)26-10-8-9-25(19-26)28-20-27(40)11-12-29(28)48-22/h8-12,19-20,22,32H,13-18,21H2,1-7H3,(H,44,45)/t22-,32-/m0/s1
InChIKeyLTNTZARNIBZTHV-ICACTRECSA-N
MW694.24 g/mol
LogP8.19
Rot. Bonds3

About (2S)-2-[(22S)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126591901) has the molecular formula C38H45ClFN3O6 and a molecular weight of 694.24 g/mol. Its IUPAC name is (2S)-2-[(22S)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(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-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126591901
Molecular FormulaC38H45ClFN3O6
Molecular Weight694.24 g/mol
Exact Mass693.30
IUPAC Name(2S)-2-[(22S)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c2n3c(Cl)c(nc3c1C)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)COCCOC1(C)CCN2CC1
InChIInChI=1S/C38H45ClFN3O6/c1-22-21-46-17-18-47-38(7)13-15-42(16-14-38)35-30(32(36(44)45)49-37(4,5)6)23(2)24(3)34-41-31(33(39)43(34)35)26-10-8-9-25(19-26)28-20-27(40)11-12-29(28)48-22/h8-12,19-20,22,32H,13-18,21H2,1-7H3,(H,44,45)/t22-,32-/m0/s1
InChIKeyLTNTZARNIBZTHV-ICACTRECSA-N
XLogP8.19
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.24
LogP ≤ 58.19
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-17-fluoro-4,5,22,28-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),8,10,12,14(33),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)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(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-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126591901) is (2S)-2-[(22S)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(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-17-fluoro-4,5,22,28-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),8,10,12,14(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-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3c(Cl)c(nc3c1C)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)COCCOC1(C)CCN2CC1.
What is the InChIKey of (2S)-2-[(22S)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LTNTZARNIBZTHV-ICACTRECSA-N. The full InChI is InChI=1S/C38H45ClFN3O6/c1-22-21-46-17-18-47-38(7)13-15-42(16-14-38)35-30(32(36(44)45)49-37(4,5)6)23(2)24(3)34-41-31(33(39)43(34)35)26-10-8-9-25(19-26)28-20-27(40)11-12-29(28)48-22/h8-12,19-20,22,32H,13-18,21H2,1-7H3,(H,44,45)/t22-,32-/m0/s1.
What are the key properties of (2S)-2-[(22S)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(22S)-8-chloro-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 694.24 g/mol, XLogP of 8.19, 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-17-fluoro-4,5,22,28-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),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126591901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).