2-[(2S)-33-methyl-21-oxo-18-(trifluoromethoxy)-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

C33H33F3N4O4 — CID 170382796

IUPAC2-[(2S)-33-methyl-21-oxo-18-(trifluoromethoxy)-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
SMILESCc1c2ccc3c1nnn3CCCCCCc1ccc(cc1OC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C33H33F3N4O4/c1-20-26-11-12-28-31(20)37-38-40(28)14-5-3-2-4-6-22-8-10-24(17-29(22)44-33(34,35)36)32(43)39-15-13-21-7-9-23(16-25(21)19-39)27(26)18-30(41)42/h7-12,16-17,27H,2-6,13-15,18-19H2,1H3,(H,41,42)/t27-/m0/s1
InChIKeyAIPBNZHDKJHBHT-MHZLTWQESA-N
MW606.65 g/mol
LogP6.56
Rot. Bonds3

About 2-[(2S)-33-methyl-21-oxo-18-(trifluoromethoxy)-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)-33-methyl-21-oxo-18-(trifluoromethoxy)-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 170382796) has the molecular formula C33H33F3N4O4 and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-[(2S)-33-methyl-21-oxo-18-(trifluoromethoxy)-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)-33-methyl-21-oxo-18-(trifluoromethoxy)-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 CID170382796
Molecular FormulaC33H33F3N4O4
Molecular Weight606.65 g/mol
Exact Mass606.25
IUPAC Name2-[(2S)-33-methyl-21-oxo-18-(trifluoromethoxy)-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
SMILESCc1c2ccc3c1nnn3CCCCCCc1ccc(cc1OC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C33H33F3N4O4/c1-20-26-11-12-28-31(20)37-38-40(28)14-5-3-2-4-6-22-8-10-24(17-29(22)44-33(34,35)36)32(43)39-15-13-21-7-9-23(16-25(21)19-39)27(26)18-30(41)42/h7-12,16-17,27H,2-6,13-15,18-19H2,1H3,(H,41,42)/t27-/m0/s1
InChIKeyAIPBNZHDKJHBHT-MHZLTWQESA-N
XLogP6.56
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-33-methyl-21-oxo-18-(trifluoromethoxy)-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)-33-methyl-21-oxo-18-(trifluoromethoxy)-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)-33-methyl-21-oxo-18-(trifluoromethoxy)-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 170382796) is 2-[(2S)-33-methyl-21-oxo-18-(trifluoromethoxy)-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)-33-methyl-21-oxo-18-(trifluoromethoxy)-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)-33-methyl-21-oxo-18-(trifluoromethoxy)-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 Cc1c2ccc3c1nnn3CCCCCCc1ccc(cc1OC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(2S)-33-methyl-21-oxo-18-(trifluoromethoxy)-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 AIPBNZHDKJHBHT-MHZLTWQESA-N. The full InChI is InChI=1S/C33H33F3N4O4/c1-20-26-11-12-28-31(20)37-38-40(28)14-5-3-2-4-6-22-8-10-24(17-29(22)44-33(34,35)36)32(43)39-15-13-21-7-9-23(16-25(21)19-39)27(26)18-30(41)42/h7-12,16-17,27H,2-6,13-15,18-19H2,1H3,(H,41,42)/t27-/m0/s1.
What are the key properties of 2-[(2S)-33-methyl-21-oxo-18-(trifluoromethoxy)-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)-33-methyl-21-oxo-18-(trifluoromethoxy)-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 606.65 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-33-methyl-21-oxo-18-(trifluoromethoxy)-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 170382796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).