methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C41H51F2N3O5 — CID 118316367

IUPACmethyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCc1c(C)c([C@H](OC(C)(C)C)C(=O)OC)c2n3cc(nc13)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)CCCCOC1(C)CCN2CC1
InChIInChI=1S/C41H51F2N3O5/c1-9-29-26(3)35(36(39(47)48-8)51-40(4,5)6)38-45-18-16-41(7,17-19-45)49-20-11-10-13-25(2)50-34-23-32(43)31(42)22-30(34)27-14-12-15-28(21-27)33-24-46(38)37(29)44-33/h12,14-15,21-25,36H,9-11,13,16-20H2,1-8H3/t25-,36-/m0/s1
InChIKeyZDRHIVGXXHIAKQ-CZTRJMPPSA-N
MW703.87 g/mol
LogP9.17
Rot. Bonds4

About methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118316367) has the molecular formula C41H51F2N3O5 and a molecular weight of 703.87 g/mol. Its IUPAC name is methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118316367
Molecular FormulaC41H51F2N3O5
Molecular Weight703.87 g/mol
Exact Mass703.38
IUPAC Namemethyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCc1c(C)c([C@H](OC(C)(C)C)C(=O)OC)c2n3cc(nc13)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)CCCCOC1(C)CCN2CC1
InChIInChI=1S/C41H51F2N3O5/c1-9-29-26(3)35(36(39(47)48-8)51-40(4,5)6)38-45-18-16-41(7,17-19-45)49-20-11-10-13-25(2)50-34-23-32(43)31(42)22-30(34)27-14-12-15-28(21-27)33-24-46(38)37(29)44-33/h12,14-15,21-25,36H,9-11,13,16-20H2,1-8H3/t25-,36-/m0/s1
InChIKeyZDRHIVGXXHIAKQ-CZTRJMPPSA-N
XLogP9.17
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118316367) is methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCc1c(C)c([C@H](OC(C)(C)C)C(=O)OC)c2n3cc(nc13)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)CCCCOC1(C)CCN2CC1.
What is the InChIKey of methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ZDRHIVGXXHIAKQ-CZTRJMPPSA-N. The full InChI is InChI=1S/C41H51F2N3O5/c1-9-29-26(3)35(36(39(47)48-8)51-40(4,5)6)38-45-18-16-41(7,17-19-45)49-20-11-10-13-25(2)50-34-23-32(43)31(42)22-30(34)27-14-12-15-28(21-27)33-24-46(38)37(29)44-33/h12,14-15,21-25,36H,9-11,13,16-20H2,1-8H3/t25-,36-/m0/s1.
What are the key properties of methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 703.87 g/mol, XLogP of 9.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(22S)-5-ethyl-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-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118316367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).