(2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H44FN3O5 — CID 86300468

IUPAC(2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc3cc2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCC[C@H](C)Oc1ccc(F)cc1-c1cccc-3c1
InChIInChI=1S/C37H44FN3O5/c1-23-22-41-30-21-29(39-41)26-11-7-10-25(19-26)28-20-27(38)12-13-31(28)45-24(2)9-8-18-44-37(6)14-16-40(17-15-37)33(30)32(23)34(35(42)43)46-36(3,4)5/h7,10-13,19-22,24,34H,8-9,14-18H2,1-6H3,(H,42,43)/t24-,34-/m0/s1
InChIKeyLMRCNEBKGMDORJ-WOPWWUTRSA-N
MW629.77 g/mol
LogP7.99
Rot. Bonds3

About (2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86300468) has the molecular formula C37H44FN3O5 and a molecular weight of 629.77 g/mol. Its IUPAC name is (2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86300468
Molecular FormulaC37H44FN3O5
Molecular Weight629.77 g/mol
Exact Mass629.33
IUPAC Name(2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc3cc2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCC[C@H](C)Oc1ccc(F)cc1-c1cccc-3c1
InChIInChI=1S/C37H44FN3O5/c1-23-22-41-30-21-29(39-41)26-11-7-10-25(19-26)28-20-27(38)12-13-31(28)45-24(2)9-8-18-44-37(6)14-16-40(17-15-37)33(30)32(23)34(35(42)43)46-36(3,4)5/h7,10-13,19-22,24,34H,8-9,14-18H2,1-6H3,(H,42,43)/t24-,34-/m0/s1
InChIKeyLMRCNEBKGMDORJ-WOPWWUTRSA-N
XLogP7.99
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),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)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86300468) is (2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cn2nc3cc2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCC[C@H](C)Oc1ccc(F)cc1-c1cccc-3c1.
What is the InChIKey of (2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LMRCNEBKGMDORJ-WOPWWUTRSA-N. The full InChI is InChI=1S/C37H44FN3O5/c1-23-22-41-30-21-29(39-41)26-11-7-10-25(19-26)28-20-27(38)12-13-31(28)45-24(2)9-8-18-44-37(6)14-16-40(17-15-37)33(30)32(23)34(35(42)43)46-36(3,4)5/h7,10-13,19-22,24,34H,8-9,14-18H2,1-6H3,(H,42,43)/t24-,34-/m0/s1.
What are the key properties of (2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 629.77 g/mol, XLogP of 7.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86300468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).