(2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H45FN4O5 — CID 118334160

IUPAC(2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),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)CCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1
InChIInChI=1S/C37H45FN4O5/c1-22-18-27(38)32-26-12-8-11-25(20-26)28-21-30-39-24(3)31(33(35(43)44)47-36(4,5)6)34(42(30)40-28)41-15-13-37(7,14-16-41)45-17-9-10-23(2)46-29(32)19-22/h8,11-12,18-21,23,33H,9-10,13-17H2,1-7H3,(H,43,44)/t23-,33-/m0/s1
InChIKeyLTYNMUWGXJHGRZ-WYOOIXGGSA-N
MW644.79 g/mol
LogP7.70
Rot. Bonds3

About (2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118334160) has the molecular formula C37H45FN4O5 and a molecular weight of 644.79 g/mol. Its IUPAC name is (2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),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-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118334160
Molecular FormulaC37H45FN4O5
Molecular Weight644.79 g/mol
Exact Mass644.34
IUPAC Name(2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),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)CCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1
InChIInChI=1S/C37H45FN4O5/c1-22-18-27(38)32-26-12-8-11-25(20-26)28-21-30-39-24(3)31(33(35(43)44)47-36(4,5)6)34(42(30)40-28)41-15-13-37(7,14-16-41)45-17-9-10-23(2)46-29(32)19-22/h8,11-12,18-21,23,33H,9-10,13-17H2,1-7H3,(H,43,44)/t23-,33-/m0/s1
InChIKeyLTYNMUWGXJHGRZ-WYOOIXGGSA-N
XLogP7.70
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),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-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),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-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118334160) is (2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),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-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),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-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),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)CCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1.
What is the InChIKey of (2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LTYNMUWGXJHGRZ-WYOOIXGGSA-N. The full InChI is InChI=1S/C37H45FN4O5/c1-22-18-27(38)32-26-12-8-11-25(20-26)28-21-30-39-24(3)31(33(35(43)44)47-36(4,5)6)34(42(30)40-28)41-15-13-37(7,14-16-41)45-17-9-10-23(2)46-29(32)19-22/h8,11-12,18-21,23,33H,9-10,13-17H2,1-7H3,(H,43,44)/t23-,33-/m0/s1.
What are the key properties of (2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(22S)-16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 644.79 g/mol, XLogP of 7.70, 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-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118334160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).