(2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile

C28H28F3N5O4 — CID 167075900

IUPAC(2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
SMILESCN(C(O)c1cc2c(F)cc(F)c(F)c2[nH]1)[C@@H](CC(C)(C)O)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C28H28F3N5O4/c1-27(2,40)11-21(35(3)24(37)20-8-15-17(29)9-18(30)22(31)23(15)33-20)25(38)36-13-28(10-14(36)12-32)16-6-4-5-7-19(16)34-26(28)39/h4-9,14,21,24,33,37,40H,10-11,13H2,1-3H3,(H,34,39)/t14-,21-,24?,28-/m0/s1
InChIKeyFAKZSBGEMBOMCH-VDFCXJQPSA-N
MW555.56 g/mol
LogP3.05
Rot. Bonds6

About (2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile

(2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile (PubChem CID 167075900) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is (2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile.

Molecular Properties

Compound Name(2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
PubChem CID167075900
Molecular FormulaC28H28F3N5O4
Molecular Weight555.56 g/mol
Exact Mass555.21
IUPAC Name(2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
SMILESCN(C(O)c1cc2c(F)cc(F)c(F)c2[nH]1)[C@@H](CC(C)(C)O)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C28H28F3N5O4/c1-27(2,40)11-21(35(3)24(37)20-8-15-17(29)9-18(30)22(31)23(15)33-20)25(38)36-13-28(10-14(36)12-32)16-6-4-5-7-19(16)34-26(28)39/h4-9,14,21,24,33,37,40H,10-11,13H2,1-3H3,(H,34,39)/t14-,21-,24?,28-/m0/s1
InChIKeyFAKZSBGEMBOMCH-VDFCXJQPSA-N
XLogP3.05
TPSA132.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The IUPAC name of (2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile (CID 167075900) is (2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile.
What is the SMILES notation for (2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The canonical SMILES for (2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile is CN(C(O)c1cc2c(F)cc(F)c(F)c2[nH]1)[C@@H](CC(C)(C)O)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of (2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The InChIKey is FAKZSBGEMBOMCH-VDFCXJQPSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-27(2,40)11-21(35(3)24(37)20-8-15-17(29)9-18(30)22(31)23(15)33-20)25(38)36-13-28(10-14(36)12-32)16-6-4-5-7-19(16)34-26(28)39/h4-9,14,21,24,33,37,40H,10-11,13H2,1-3H3,(H,34,39)/t14-,21-,24?,28-/m0/s1.
What are the key properties of (2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
(2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile has a molecular weight of 555.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-[(2S)-4-hydroxy-2-[[hydroxy-(4,6,7-trifluoro-1H-indol-2-yl)methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile is sourced from PubChem (CID 167075900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).