(2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H44ClF2N3O6 — CID 126591833

About (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126591833) has the molecular formula C38H44ClF2N3O6 and a molecular weight of 712.23 g/mol. Its IUPAC name is (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126591833
• Molecular Formula: C38H44ClF2N3O6
• Molecular Weight: 712.23 g/mol
• Exact Mass: 711.29
• IUPAC Name: (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3c(Cl)c(nc3c1C)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)COCCOC1(C)CCN2CC1
• InChI: InChI=1S/C38H44ClF2N3O6/c1-21-20-47-15-16-48-38(7)11-13-43(14-12-38)35-30(32(36(45)46)50-37(4,5)6)22(2)23(3)34-42-31(33(39)44(34)35)25-10-8-9-24(17-25)26-18-27(40)28(41)19-29(26)49-21/h8-10,17-19,21,32H,11-16,20H2,1-7H3,(H,45,46)/t21-,32-/m0/s1
• InChIKey: NYXWEIUMDDVWRU-MNAQKMTRSA-N
• XLogP: 8.33
• TPSA: 94.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.23
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126591833) is (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-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)c(F)cc1O[C@@H](C)COCCOC1(C)CCN2CC1.

What is the InChIKey of (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is NYXWEIUMDDVWRU-MNAQKMTRSA-N. The full InChI is InChI=1S/C38H44ClF2N3O6/c1-21-20-47-15-16-48-38(7)11-13-43(14-12-38)35-30(32(36(45)46)50-37(4,5)6)22(2)23(3)34-42-31(33(39)44(34)35)25-10-8-9-24(17-25)26-18-27(40)28(41)19-29(26)49-21/h8-10,17-19,21,32H,11-16,20H2,1-7H3,(H,45,46)/t21-,32-/m0/s1.

What are the key properties of (2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[(22S)-8-chloro-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 712.23 g/mol, XLogP of 8.33, 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-17,18-difluoro-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),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126591833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).