(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate

C31H27Cl2F2N3O5 — CID 67124058

IUPAC(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
SMILESCc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)OCC(O)CC(N)=O)c1
InChIInChI=1S/C31H27Cl2F2N3O5/c1-16-5-3-6-18(11-16)29(41)38-17(2)31(15-36,22-10-9-19(32)12-24(22)34)26(21-7-4-8-23(33)27(21)35)28(38)30(42)43-14-20(39)13-25(37)40/h3-12,17,20,26,28,39H,13-14H2,1-2H3,(H2,37,40)/t17-,20?,26-,28+,31+/m0/s1
InChIKeyPUTJYYFWPFKMLT-JAPYZIEJSA-N
MW630.48 g/mol
LogP4.82
Rot. Bonds8

About (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate

(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate (PubChem CID 67124058) has the molecular formula C31H27Cl2F2N3O5 and a molecular weight of 630.48 g/mol. Its IUPAC name is (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
PubChem CID67124058
Molecular FormulaC31H27Cl2F2N3O5
Molecular Weight630.48 g/mol
Exact Mass629.13
IUPAC Name(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
SMILESCc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)OCC(O)CC(N)=O)c1
InChIInChI=1S/C31H27Cl2F2N3O5/c1-16-5-3-6-18(11-16)29(41)38-17(2)31(15-36,22-10-9-19(32)12-24(22)34)26(21-7-4-8-23(33)27(21)35)28(38)30(42)43-14-20(39)13-25(37)40/h3-12,17,20,26,28,39H,13-14H2,1-2H3,(H2,37,40)/t17-,20?,26-,28+,31+/m0/s1
InChIKeyPUTJYYFWPFKMLT-JAPYZIEJSA-N
XLogP4.82
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate (CID 67124058) is (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate is Cc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)OCC(O)CC(N)=O)c1.
What is the InChIKey of (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is PUTJYYFWPFKMLT-JAPYZIEJSA-N. The full InChI is InChI=1S/C31H27Cl2F2N3O5/c1-16-5-3-6-18(11-16)29(41)38-17(2)31(15-36,22-10-9-19(32)12-24(22)34)26(21-7-4-8-23(33)27(21)35)28(38)30(42)43-14-20(39)13-25(37)40/h3-12,17,20,26,28,39H,13-14H2,1-2H3,(H2,37,40)/t17-,20?,26-,28+,31+/m0/s1.
What are the key properties of (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate?
(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 630.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67124058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).