(2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H42F2N4O6 — CID 126591952

IUPAC(2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1C#N)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)COCCOC1(C)CCN2CC1
InChIInChI=1S/C38H42F2N4O6/c1-22-21-47-14-15-48-38(6)10-12-43(13-11-38)35-32(33(36(45)46)50-37(3,4)5)23(2)27(19-41)34-42-30(20-44(34)35)25-9-7-8-24(16-25)26-17-28(39)29(40)18-31(26)49-22/h7-9,16-18,20,22,33H,10-15,21H2,1-6H3,(H,45,46)/t22-,33-/m0/s1
InChIKeyPFYFHZSQMXNTBH-KATKFWMUSA-N
MW688.77 g/mol
LogP7.24
Rot. Bonds3

About (2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126591952) has the molecular formula C38H42F2N4O6 and a molecular weight of 688.77 g/mol. Its IUPAC name is (2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126591952
Molecular FormulaC38H42F2N4O6
Molecular Weight688.77 g/mol
Exact Mass688.31
IUPAC Name(2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1C#N)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)COCCOC1(C)CCN2CC1
InChIInChI=1S/C38H42F2N4O6/c1-22-21-47-14-15-48-38(6)10-12-43(13-11-38)35-32(33(36(45)46)50-37(3,4)5)23(2)27(19-41)34-42-30(20-44(34)35)25-9-7-8-24(16-25)26-17-28(39)29(40)18-31(26)49-22/h7-9,16-18,20,22,33H,10-15,21H2,1-6H3,(H,45,46)/t22-,33-/m0/s1
InChIKeyPFYFHZSQMXNTBH-KATKFWMUSA-N
XLogP7.24
TPSA118.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-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-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126591952) is (2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1C#N)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)COCCOC1(C)CCN2CC1.
What is the InChIKey of (2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PFYFHZSQMXNTBH-KATKFWMUSA-N. The full InChI is InChI=1S/C38H42F2N4O6/c1-22-21-47-14-15-48-38(6)10-12-43(13-11-38)35-32(33(36(45)46)50-37(3,4)5)23(2)27(19-41)34-42-30(20-44(34)35)25-9-7-8-24(16-25)26-17-28(39)29(40)18-31(26)49-22/h7-9,16-18,20,22,33H,10-15,21H2,1-6H3,(H,45,46)/t22-,33-/m0/s1.
What are the key properties of (2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 688.77 g/mol, XLogP of 7.24, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(22S)-5-cyano-17,18-difluoro-4,22,28-trimethyl-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126591952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).