(2S)-2-[(22S)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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

C41H53FN4O5 — CID 162647194

IUPAC(2S)-2-[(22S)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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)c2n3cc(nc3c1CN(C)C)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1
InChIInChI=1S/C41H53FN4O5/c1-26-12-9-10-21-49-41(6)17-19-45(20-18-41)38-35(36(39(47)48)51-40(3,4)5)27(2)32(24-44(7)8)37-43-33(25-46(37)38)29-14-11-13-28(22-29)31-23-30(42)15-16-34(31)50-26/h11,13-16,22-23,25-26,36H,9-10,12,17-21,24H2,1-8H3,(H,47,48)/t26-,36-/m0/s1
InChIKeyGJNGJGQODQELQP-HOYUZMNJSA-N
MW700.90 g/mol
LogP8.44
Rot. Bonds5

About (2S)-2-[(22S)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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 162647194) has the molecular formula C41H53FN4O5 and a molecular weight of 700.90 g/mol. Its IUPAC name is (2S)-2-[(22S)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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 CID162647194
Molecular FormulaC41H53FN4O5
Molecular Weight700.90 g/mol
Exact Mass700.40
IUPAC Name(2S)-2-[(22S)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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)c2n3cc(nc3c1CN(C)C)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1
InChIInChI=1S/C41H53FN4O5/c1-26-12-9-10-21-49-41(6)17-19-45(20-18-41)38-35(36(39(47)48)51-40(3,4)5)27(2)32(24-44(7)8)37-43-33(25-46(37)38)29-14-11-13-28(22-29)31-23-30(42)15-16-34(31)50-26/h11,13-16,22-23,25-26,36H,9-10,12,17-21,24H2,1-8H3,(H,47,48)/t26-,36-/m0/s1
InChIKeyGJNGJGQODQELQP-HOYUZMNJSA-N
XLogP8.44
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.90
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(22S)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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 162647194) is (2S)-2-[(22S)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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)c2n3cc(nc3c1CN(C)C)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1.
What is the InChIKey of (2S)-2-[(22S)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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 GJNGJGQODQELQP-HOYUZMNJSA-N. The full InChI is InChI=1S/C41H53FN4O5/c1-26-12-9-10-21-49-41(6)17-19-45(20-18-41)38-35(36(39(47)48)51-40(3,4)5)27(2)32(24-44(7)8)37-43-33(25-46(37)38)29-14-11-13-28(22-29)31-23-30(42)15-16-34(31)50-26/h11,13-16,22-23,25-26,36H,9-10,12,17-21,24H2,1-8H3,(H,47,48)/t26-,36-/m0/s1.
What are the key properties of (2S)-2-[(22S)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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 700.90 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(22S)-5-[(dimethylamino)methyl]-17-fluoro-4,22,28-trimethyl-21,27-dioxa-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 162647194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).