[(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate

C28H29Cl2F2N3O4 — CID 67123885

IUPAC[(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate
SMILESCC1(C)CCN2[C@@H](C1)[C@](C#N)(c1ccc(Cl)cc1F)[C@@H](c1cccc(Cl)c1F)[C@@H]2C(=O)OC[C@@H](O)CC(N)=O
InChIInChI=1S/C28H29Cl2F2N3O4/c1-27(2)8-9-35-21(12-27)28(14-33,18-7-6-15(29)10-20(18)31)23(17-4-3-5-19(30)24(17)32)25(35)26(38)39-13-16(36)11-22(34)37/h3-7,10,16,21,23,25,36H,8-9,11-13H2,1-2H3,(H2,34,37)/t16-,21-,23-,25+,28-/m0/s1
InChIKeyNREULULYPNZNLC-GHKLNOPVSA-N
MW580.46 g/mol
LogP4.47
Rot. Bonds7

About [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate (PubChem CID 67123885) has the molecular formula C28H29Cl2F2N3O4 and a molecular weight of 580.46 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate
PubChem CID67123885
Molecular FormulaC28H29Cl2F2N3O4
Molecular Weight580.46 g/mol
Exact Mass579.15
IUPAC Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate
SMILESCC1(C)CCN2[C@@H](C1)[C@](C#N)(c1ccc(Cl)cc1F)[C@@H](c1cccc(Cl)c1F)[C@@H]2C(=O)OC[C@@H](O)CC(N)=O
InChIInChI=1S/C28H29Cl2F2N3O4/c1-27(2)8-9-35-21(12-27)28(14-33,18-7-6-15(29)10-20(18)31)23(17-4-3-5-19(30)24(17)32)25(35)26(38)39-13-16(36)11-22(34)37/h3-7,10,16,21,23,25,36H,8-9,11-13H2,1-2H3,(H2,34,37)/t16-,21-,23-,25+,28-/m0/s1
InChIKeyNREULULYPNZNLC-GHKLNOPVSA-N
XLogP4.47
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate?
The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate (CID 67123885) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate.
What is the SMILES notation for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate?
The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate is CC1(C)CCN2[C@@H](C1)[C@](C#N)(c1ccc(Cl)cc1F)[C@@H](c1cccc(Cl)c1F)[C@@H]2C(=O)OC[C@@H](O)CC(N)=O.
What is the InChIKey of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate?
The InChIKey is NREULULYPNZNLC-GHKLNOPVSA-N. The full InChI is InChI=1S/C28H29Cl2F2N3O4/c1-27(2)8-9-35-21(12-27)28(14-33,18-7-6-15(29)10-20(18)31)23(17-4-3-5-19(30)24(17)32)25(35)26(38)39-13-16(36)11-22(34)37/h3-7,10,16,21,23,25,36H,8-9,11-13H2,1-2H3,(H2,34,37)/t16-,21-,23-,25+,28-/m0/s1.
What are the key properties of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate?
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate has a molecular weight of 580.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate is sourced from PubChem (CID 67123885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).