(2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid

C31H37F5N4O7 — CID 153305180

IUPAC(2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N[C@@H](CNCCCF)COC(=O)[C@H](O)[C@@H](O)C(=O)O)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C31H37F5N4O7/c1-16-9-20-19-5-2-3-6-23(19)39-25(20)26(40(16)14-31(35,36)15-41)24-21(33)10-17(11-22(24)34)38-18(12-37-8-4-7-32)13-47-30(46)28(43)27(42)29(44)45/h2-3,5-6,10-11,16,18,26-28,37-39,41-43H,4,7-9,12-15H2,1H3,(H,44,45)/t16-,18+,26-,27-,28-/m1/s1
InChIKeyLCLTZMLRVBAQOS-KHUMZOGQSA-N
MW672.65 g/mol
LogP2.49
Rot. Bonds16

About (2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid

(2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 153305180) has the molecular formula C31H37F5N4O7 and a molecular weight of 672.65 g/mol. Its IUPAC name is (2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID153305180
Molecular FormulaC31H37F5N4O7
Molecular Weight672.65 g/mol
Exact Mass672.26
IUPAC Name(2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N[C@@H](CNCCCF)COC(=O)[C@H](O)[C@@H](O)C(=O)O)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C31H37F5N4O7/c1-16-9-20-19-5-2-3-6-23(19)39-25(20)26(40(16)14-31(35,36)15-41)24-21(33)10-17(11-22(24)34)38-18(12-37-8-4-7-32)13-47-30(46)28(43)27(42)29(44)45/h2-3,5-6,10-11,16,18,26-28,37-39,41-43H,4,7-9,12-15H2,1H3,(H,44,45)/t16-,18+,26-,27-,28-/m1/s1
InChIKeyLCLTZMLRVBAQOS-KHUMZOGQSA-N
XLogP2.49
TPSA167.38 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.65
LogP ≤ 52.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 153305180) is (2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N[C@@H](CNCCCF)COC(=O)[C@H](O)[C@@H](O)C(=O)O)cc2F)N1CC(F)(F)CO.
What is the InChIKey of (2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is LCLTZMLRVBAQOS-KHUMZOGQSA-N. The full InChI is InChI=1S/C31H37F5N4O7/c1-16-9-20-19-5-2-3-6-23(19)39-25(20)26(40(16)14-31(35,36)15-41)24-21(33)10-17(11-22(24)34)38-18(12-37-8-4-7-32)13-47-30(46)28(43)27(42)29(44)45/h2-3,5-6,10-11,16,18,26-28,37-39,41-43H,4,7-9,12-15H2,1H3,(H,44,45)/t16-,18+,26-,27-,28-/m1/s1.
What are the key properties of (2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid?
(2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 672.65 g/mol, XLogP of 2.49, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(2S)-2-[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]-3-(3-fluoropropylamino)propoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 153305180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).