(2S)-2-[(22S)-8-chloro-17,18-difluoro-4,22,28-trimethyl-5-(triazol-2-ylmethyl)-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

C40H45ClF2N6O6 — CID 126591837

About (2S)-2-[(22S)-8-chloro-17,18-difluoro-4,22,28-trimethyl-5-(triazol-2-ylmethyl)-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-5-(triazol-2-ylmethyl)-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 126591837) has the molecular formula C40H45ClF2N6O6 and a molecular weight of 779.29 g/mol. Its IUPAC name is (2S)-2-[(22S)-8-chloro-17,18-difluoro-4,22,28-trimethyl-5-(triazol-2-ylmethyl)-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-5-(triazol-2-ylmethyl)-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: 126591837
• Molecular Formula: C40H45ClF2N6O6
• Molecular Weight: 779.29 g/mol
• Exact Mass: 778.31
• IUPAC Name: (2S)-2-[(22S)-8-chloro-17,18-difluoro-4,22,28-trimethyl-5-(triazol-2-ylmethyl)-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(nc3c1Cn1nccn1)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)COCCOC1(C)CCN2CC1
• InChI: InChI=1S/C40H45ClF2N6O6/c1-23-22-52-16-17-53-40(6)10-14-47(15-11-40)37-32(34(38(50)51)55-39(3,4)5)24(2)28(21-48-44-12-13-45-48)36-46-33(35(41)49(36)37)26-9-7-8-25(18-26)27-19-29(42)30(43)20-31(27)54-23/h7-9,12-13,18-20,23,34H,10-11,14-17,21-22H2,1-6H3,(H,50,51)/t23-,34-/m0/s1
• InChIKey: LLHWMLBMKBUVEF-HUBRWUETSA-N
• XLogP: 7.66
• TPSA: 125.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.29
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-5-(triazol-2-ylmethyl)-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-5-(triazol-2-ylmethyl)-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 126591837) is (2S)-2-[(22S)-8-chloro-17,18-difluoro-4,22,28-trimethyl-5-(triazol-2-ylmethyl)-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-5-(triazol-2-ylmethyl)-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-5-(triazol-2-ylmethyl)-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(nc3c1Cn1nccn1)-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-4,22,28-trimethyl-5-(triazol-2-ylmethyl)-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 LLHWMLBMKBUVEF-HUBRWUETSA-N. The full InChI is InChI=1S/C40H45ClF2N6O6/c1-23-22-52-16-17-53-40(6)10-14-47(15-11-40)37-32(34(38(50)51)55-39(3,4)5)24(2)28(21-48-44-12-13-45-48)36-46-33(35(41)49(36)37)26-9-7-8-25(18-26)27-19-29(42)30(43)20-31(27)54-23/h7-9,12-13,18-20,23,34H,10-11,14-17,21-22H2,1-6H3,(H,50,51)/t23-,34-/m0/s1.

What are the key properties of (2S)-2-[(22S)-8-chloro-17,18-difluoro-4,22,28-trimethyl-5-(triazol-2-ylmethyl)-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-5-(triazol-2-ylmethyl)-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 779.29 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(22S)-8-chloro-17,18-difluoro-4,22,28-trimethyl-5-(triazol-2-ylmethyl)-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 126591837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).