(2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid

C32H37F4N3O7 — CID 153305177

IUPAC(2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CC(CCCOC(=O)[C@H](O)[C@@H](O)C(=O)O)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C32H37F4N3O7/c1-16-9-21-20-6-2-3-7-24(20)38-26(21)27(39(16)14-32(35,36)15-40)25-22(33)12-19(13-23(25)34)37-18-10-17(11-18)5-4-8-46-31(45)29(42)28(41)30(43)44/h2-3,6-7,12-13,16-18,27-29,37-38,40-42H,4-5,8-11,14-15H2,1H3,(H,43,44)/t16-,17?,18?,27-,28-,29-/m1/s1
InChIKeyYLUJPYOFZXOXID-ORLUIYNTSA-N
MW651.65 g/mol
LogP3.73
Rot. Bonds13

About (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid

(2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 153305177) has the molecular formula C32H37F4N3O7 and a molecular weight of 651.65 g/mol. Its IUPAC name is (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID153305177
Molecular FormulaC32H37F4N3O7
Molecular Weight651.65 g/mol
Exact Mass651.26
IUPAC Name(2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CC(CCCOC(=O)[C@H](O)[C@@H](O)C(=O)O)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C32H37F4N3O7/c1-16-9-21-20-6-2-3-7-24(20)38-26(21)27(39(16)14-32(35,36)15-40)25-22(33)12-19(13-23(25)34)37-18-10-17(11-18)5-4-8-46-31(45)29(42)28(41)30(43)44/h2-3,6-7,12-13,16-18,27-29,37-38,40-42H,4-5,8-11,14-15H2,1H3,(H,43,44)/t16-,17?,18?,27-,28-,29-/m1/s1
InChIKeyYLUJPYOFZXOXID-ORLUIYNTSA-N
XLogP3.73
TPSA155.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.65
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 153305177) is (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CC(CCCOC(=O)[C@H](O)[C@@H](O)C(=O)O)C3)cc2F)N1CC(F)(F)CO.
What is the InChIKey of (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is YLUJPYOFZXOXID-ORLUIYNTSA-N. The full InChI is InChI=1S/C32H37F4N3O7/c1-16-9-21-20-6-2-3-7-24(20)38-26(21)27(39(16)14-32(35,36)15-40)25-22(33)12-19(13-23(25)34)37-18-10-17(11-18)5-4-8-46-31(45)29(42)28(41)30(43)44/h2-3,6-7,12-13,16-18,27-29,37-38,40-42H,4-5,8-11,14-15H2,1H3,(H,43,44)/t16-,17?,18?,27-,28-,29-/m1/s1.
What are the key properties of (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid?
(2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 651.65 g/mol, XLogP of 3.73, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[3-[3-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]cyclobutyl]propoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 153305177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).