2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid

C31H31FN4O4 — CID 170383051

IUPAC2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid
SMILESCc1c2ccc3c1nnn3CCCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C31H31FN4O4/c1-19-24-9-10-28-30(19)33-34-36(28)12-3-2-4-14-40-23-7-8-25(27(32)16-23)31(39)35-13-11-20-5-6-21(15-22(20)18-35)26(24)17-29(37)38/h5-10,15-16,26H,2-4,11-14,17-18H2,1H3,(H,37,38)/t26-/m0/s1
InChIKeyLZEPZTBUOZAKOP-SANMLTNESA-N
MW542.61 g/mol
LogP5.25
Rot. Bonds2

About 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid

2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid (PubChem CID 170383051) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid
PubChem CID170383051
Molecular FormulaC31H31FN4O4
Molecular Weight542.61 g/mol
Exact Mass542.23
IUPAC Name2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid
SMILESCc1c2ccc3c1nnn3CCCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C31H31FN4O4/c1-19-24-9-10-28-30(19)33-34-36(28)12-3-2-4-14-40-23-7-8-25(27(32)16-23)31(39)35-13-11-20-5-6-21(15-22(20)18-35)26(24)17-29(37)38/h5-10,15-16,26H,2-4,11-14,17-18H2,1H3,(H,37,38)/t26-/m0/s1
InChIKeyLZEPZTBUOZAKOP-SANMLTNESA-N
XLogP5.25
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid (CID 170383051) is 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid is Cc1c2ccc3c1nnn3CCCCCOc1ccc(c(F)c1)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid?
The InChIKey is LZEPZTBUOZAKOP-SANMLTNESA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-19-24-9-10-28-30(19)33-34-36(28)12-3-2-4-14-40-23-7-8-25(27(32)16-23)31(39)35-13-11-20-5-6-21(15-22(20)18-35)26(24)17-29(37)38/h5-10,15-16,26H,2-4,11-14,17-18H2,1H3,(H,37,38)/t26-/m0/s1.
What are the key properties of 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid?
2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid has a molecular weight of 542.61 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid is sourced from PubChem (CID 170383051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).