(2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H43F2N3O5 — CID 123416277

IUPAC(2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc3cn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=CC[C@H](C)Oc1cc(F)c(F)cc1-c1cccc-3c1
InChIInChI=1S/C38H43F2N3O5/c1-23-18-32-41-30-22-43(32)35(33(23)34(36(44)45)48-37(3,4)5)42-15-13-38(6,14-16-42)46-17-8-7-10-24(2)47-31-21-29(40)28(39)20-27(31)25-11-9-12-26(30)19-25/h7-9,11-12,18-22,24,34H,10,13-17H2,1-6H3,(H,44,45)/t24-,34-/m0/s1
InChIKeyBJMCYCNUSVBDIG-WOPWWUTRSA-N
MW659.77 g/mol
LogP8.30
Rot. Bonds3

About (2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123416277) has the molecular formula C38H43F2N3O5 and a molecular weight of 659.77 g/mol. Its IUPAC name is (2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123416277
Molecular FormulaC38H43F2N3O5
Molecular Weight659.77 g/mol
Exact Mass659.32
IUPAC Name(2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc3cn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=CC[C@H](C)Oc1cc(F)c(F)cc1-c1cccc-3c1
InChIInChI=1S/C38H43F2N3O5/c1-23-18-32-41-30-22-43(32)35(33(23)34(36(44)45)48-37(3,4)5)42-15-13-38(6,14-16-42)46-17-8-7-10-24(2)47-31-21-29(40)28(39)20-27(31)25-11-9-12-26(30)19-25/h7-9,11-12,18-22,24,34H,10,13-17H2,1-6H3,(H,44,45)/t24-,34-/m0/s1
InChIKeyBJMCYCNUSVBDIG-WOPWWUTRSA-N
XLogP8.30
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-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)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123416277) is (2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc3cn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=CC[C@H](C)Oc1cc(F)c(F)cc1-c1cccc-3c1.
What is the InChIKey of (2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BJMCYCNUSVBDIG-WOPWWUTRSA-N. The full InChI is InChI=1S/C38H43F2N3O5/c1-23-18-32-41-30-22-43(32)35(33(23)34(36(44)45)48-37(3,4)5)42-15-13-38(6,14-16-42)46-17-8-7-10-24(2)47-31-21-29(40)28(39)20-27(31)25-11-9-12-26(30)19-25/h7-9,11-12,18-22,24,34H,10,13-17H2,1-6H3,(H,44,45)/t24-,34-/m0/s1.
What are the key properties of (2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 659.77 g/mol, XLogP of 8.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(22S)-17,18-difluoro-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),15,17,19,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123416277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).