2-[(2S)-33-methyl-21-oxo-18-(2,2,2-trifluoroethyl)-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

C34H35F3N4O3 — CID 166177966

IUPAC2-[(2S)-33-methyl-21-oxo-18-(2,2,2-trifluoroethyl)-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(cc1CC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C34H35F3N4O3/c1-21-28-11-12-30-32(21)38-39-41(30)14-5-3-2-4-6-22-8-10-25(17-26(22)19-34(35,36)37)33(44)40-15-13-23-7-9-24(16-27(23)20-40)29(28)18-31(42)43/h7-12,16-17,29H,2-6,13-15,18-20H2,1H3,(H,42,43)/t29-/m0/s1
InChIKeyZSHDDGMZWQTLGW-LJAQVGFWSA-N
MW604.67 g/mol
LogP6.77
Rot. Bonds3

About 2-[(2S)-33-methyl-21-oxo-18-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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 166177966) has the molecular formula C34H35F3N4O3 and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-[(2S)-33-methyl-21-oxo-18-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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 CID166177966
Molecular FormulaC34H35F3N4O3
Molecular Weight604.67 g/mol
Exact Mass604.27
IUPAC Name2-[(2S)-33-methyl-21-oxo-18-(2,2,2-trifluoroethyl)-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(cc1CC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C34H35F3N4O3/c1-21-28-11-12-30-32(21)38-39-41(30)14-5-3-2-4-6-22-8-10-25(17-26(22)19-34(35,36)37)33(44)40-15-13-23-7-9-24(16-27(23)20-40)29(28)18-31(42)43/h7-12,16-17,29H,2-6,13-15,18-20H2,1H3,(H,42,43)/t29-/m0/s1
InChIKeyZSHDDGMZWQTLGW-LJAQVGFWSA-N
XLogP6.77
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-33-methyl-21-oxo-18-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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 166177966) is 2-[(2S)-33-methyl-21-oxo-18-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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(cc1CC(F)(F)F)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(2S)-33-methyl-21-oxo-18-(2,2,2-trifluoroethyl)-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 ZSHDDGMZWQTLGW-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H35F3N4O3/c1-21-28-11-12-30-32(21)38-39-41(30)14-5-3-2-4-6-22-8-10-25(17-26(22)19-34(35,36)37)33(44)40-15-13-23-7-9-24(16-27(23)20-40)29(28)18-31(42)43/h7-12,16-17,29H,2-6,13-15,18-20H2,1H3,(H,42,43)/t29-/m0/s1.
What are the key properties of 2-[(2S)-33-methyl-21-oxo-18-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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 604.67 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-33-methyl-21-oxo-18-(2,2,2-trifluoroethyl)-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 166177966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).