(2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C42H55FN4O5 — CID 118316370

IUPAC(2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1CNC(C)C)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1
InChIInChI=1S/C42H55FN4O5/c1-26(2)44-24-33-28(4)36(37(40(48)49)52-41(5,6)7)39-46-19-17-42(8,18-20-46)50-21-10-9-12-27(3)51-35-16-15-31(43)23-32(35)29-13-11-14-30(22-29)34-25-47(39)38(33)45-34/h11,13-16,22-23,25-27,37,44H,9-10,12,17-21,24H2,1-8H3,(H,48,49)/t27-,37-/m0/s1
InChIKeyWNEZKPMBXQISJP-ZSQPVGNWSA-N
MW714.92 g/mol
LogP8.88
Rot. Bonds6

About (2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118316370) has the molecular formula C42H55FN4O5 and a molecular weight of 714.92 g/mol. Its IUPAC name is (2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118316370
Molecular FormulaC42H55FN4O5
Molecular Weight714.92 g/mol
Exact Mass714.42
IUPAC Name(2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1CNC(C)C)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1
InChIInChI=1S/C42H55FN4O5/c1-26(2)44-24-33-28(4)36(37(40(48)49)52-41(5,6)7)39-46-19-17-42(8,18-20-46)50-21-10-9-12-27(3)51-35-16-15-31(43)23-32(35)29-13-11-14-30(22-29)34-25-47(39)38(33)45-34/h11,13-16,22-23,25-27,37,44H,9-10,12,17-21,24H2,1-8H3,(H,48,49)/t27-,37-/m0/s1
InChIKeyWNEZKPMBXQISJP-ZSQPVGNWSA-N
XLogP8.88
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.92
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-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-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118316370) is (2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1CNC(C)C)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1.
What is the InChIKey of (2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WNEZKPMBXQISJP-ZSQPVGNWSA-N. The full InChI is InChI=1S/C42H55FN4O5/c1-26(2)44-24-33-28(4)36(37(40(48)49)52-41(5,6)7)39-46-19-17-42(8,18-20-46)50-21-10-9-12-27(3)51-35-16-15-31(43)23-32(35)29-13-11-14-30(22-29)34-25-47(39)38(33)45-34/h11,13-16,22-23,25-27,37,44H,9-10,12,17-21,24H2,1-8H3,(H,48,49)/t27-,37-/m0/s1.
What are the key properties of (2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 714.92 g/mol, XLogP of 8.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-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(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118316370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).