(2S)-2-[(22S)-8-chloro-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

C37H42ClF2N3O6 — CID 126591827

About (2S)-2-[(22S)-8-chloro-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)-8-chloro-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 126591827) has the molecular formula C37H42ClF2N3O6 and a molecular weight of 698.21 g/mol. Its IUPAC name is (2S)-2-[(22S)-8-chloro-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)-8-chloro-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: 126591827
• Molecular Formula: C37H42ClF2N3O6
• Molecular Weight: 698.21 g/mol
• Exact Mass: 697.27
• IUPAC Name: (2S)-2-[(22S)-8-chloro-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
• SMILES: Cc1cc2nc3c(Cl)n2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCOC[C@H](C)Oc1cc(F)c(F)cc1-c1cccc-3c1
• InChI: InChI=1S/C37H42ClF2N3O6/c1-21-16-29-41-31-24-9-7-8-23(17-24)25-18-26(39)27(40)19-28(25)48-22(2)20-46-14-15-47-37(6)10-12-42(13-11-37)34(43(29)33(31)38)30(21)32(35(44)45)49-36(3,4)5/h7-9,16-19,22,32H,10-15,20H2,1-6H3,(H,44,45)/t22-,32-/m0/s1
• InChIKey: PDSFFVRAZTUUSR-ICACTRECSA-N
• XLogP: 8.02
• TPSA: 94.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.21
LogP ≤ 5	8.02
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-4,22,28-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)-8-chloro-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 126591827) is (2S)-2-[(22S)-8-chloro-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)-8-chloro-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)-8-chloro-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 Cc1cc2nc3c(Cl)n2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCOC[C@H](C)Oc1cc(F)c(F)cc1-c1cccc-3c1.

What is the InChIKey of (2S)-2-[(22S)-8-chloro-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 PDSFFVRAZTUUSR-ICACTRECSA-N. The full InChI is InChI=1S/C37H42ClF2N3O6/c1-21-16-29-41-31-24-9-7-8-23(17-24)25-18-26(39)27(40)19-28(25)48-22(2)20-46-14-15-47-37(6)10-12-42(13-11-37)34(43(29)33(31)38)30(21)32(35(44)45)49-36(3,4)5/h7-9,16-19,22,32H,10-15,20H2,1-6H3,(H,44,45)/t22-,32-/m0/s1.

What are the key properties of (2S)-2-[(22S)-8-chloro-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)-8-chloro-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 698.21 g/mol, XLogP of 8.02, 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-4,22,28-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 126591827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).