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

C34H36F2N4O3 — CID 166177961

IUPAC2-[(2S)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C34H36F2N4O3/c1-21-28-11-12-30-33(21)37-38-40(30)14-5-3-2-4-6-22-8-10-25(17-26(22)18-31(35)36)34(43)39-15-13-23-7-9-24(16-27(23)20-39)29(28)19-32(41)42/h7-12,16-17,29,31H,2-6,13-15,18-20H2,1H3,(H,41,42)/t29-/m0/s1
InChIKeyBOTBSWSIIBKQPK-LJAQVGFWSA-N
MW586.68 g/mol
LogP6.47
Rot. Bonds4

About 2-[(2S)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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 166177961) has the molecular formula C34H36F2N4O3 and a molecular weight of 586.68 g/mol. Its IUPAC name is 2-[(2S)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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 CID166177961
Molecular FormulaC34H36F2N4O3
Molecular Weight586.68 g/mol
Exact Mass586.28
IUPAC Name2-[(2S)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C34H36F2N4O3/c1-21-28-11-12-30-33(21)37-38-40(30)14-5-3-2-4-6-22-8-10-25(17-26(22)18-31(35)36)34(43)39-15-13-23-7-9-24(16-27(23)20-39)29(28)19-32(41)42/h7-12,16-17,29,31H,2-6,13-15,18-20H2,1H3,(H,41,42)/t29-/m0/s1
InChIKeyBOTBSWSIIBKQPK-LJAQVGFWSA-N
XLogP6.47
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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 166177961) is 2-[(2S)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(2S)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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 BOTBSWSIIBKQPK-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H36F2N4O3/c1-21-28-11-12-30-33(21)37-38-40(30)14-5-3-2-4-6-22-8-10-25(17-26(22)18-31(35)36)34(43)39-15-13-23-7-9-24(16-27(23)20-39)29(28)19-32(41)42/h7-12,16-17,29,31H,2-6,13-15,18-20H2,1H3,(H,41,42)/t29-/m0/s1.
What are the key properties of 2-[(2S)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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 586.68 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-18-(2,2-difluoroethyl)-33-methyl-21-oxo-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 166177961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).