N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide

C32H33ClF3N5O5 — CID 138686073

IUPACN-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)C(=O)C(F)(F)F
InChIInChI=1S/C32H33ClF3N5O5/c1-19(2)27(28(42)32(34,35)36)40-30(44)26-15-23(46-18-20-7-4-3-5-8-20)17-41(26)31(45)24(14-21-9-6-10-22(33)13-21)39-29(43)25-16-37-11-12-38-25/h3-13,16,19,23-24,26-27H,14-15,17-18H2,1-2H3,(H,39,43)(H,40,44)/t23-,24+,26+,27+/m1/s1
InChIKeyUKDDOINOUXGTFP-RJXYDRFNSA-N
MW660.09 g/mol
LogP3.93
Rot. Bonds12

About N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide

N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide (PubChem CID 138686073) has the molecular formula C32H33ClF3N5O5 and a molecular weight of 660.09 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide
PubChem CID138686073
Molecular FormulaC32H33ClF3N5O5
Molecular Weight660.09 g/mol
Exact Mass659.21
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)C(=O)C(F)(F)F
InChIInChI=1S/C32H33ClF3N5O5/c1-19(2)27(28(42)32(34,35)36)40-30(44)26-15-23(46-18-20-7-4-3-5-8-20)17-41(26)31(45)24(14-21-9-6-10-22(33)13-21)39-29(43)25-16-37-11-12-38-25/h3-13,16,19,23-24,26-27H,14-15,17-18H2,1-2H3,(H,39,43)(H,40,44)/t23-,24+,26+,27+/m1/s1
InChIKeyUKDDOINOUXGTFP-RJXYDRFNSA-N
XLogP3.93
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.09
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

CID 134283961
CID 134283961
CID 5742664
CID 5742664
CID 46891135
CID 46891135
CID 138686088
CID 138686088
CID 511152
CID 511152
CID 511153
CID 511153
CID 44281676
CID 44281676
CID 44281864
CID 44281864
CID 44281865
CID 44281865
CID 44353013
CID 44353013
CID 44353172
CID 44353172
CID 506695
CID 506695

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide (CID 138686073) is N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)C(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide?
The InChIKey is UKDDOINOUXGTFP-RJXYDRFNSA-N. The full InChI is InChI=1S/C32H33ClF3N5O5/c1-19(2)27(28(42)32(34,35)36)40-30(44)26-15-23(46-18-20-7-4-3-5-8-20)17-41(26)31(45)24(14-21-9-6-10-22(33)13-21)39-29(43)25-16-37-11-12-38-25/h3-13,16,19,23-24,26-27H,14-15,17-18H2,1-2H3,(H,39,43)(H,40,44)/t23-,24+,26+,27+/m1/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide has a molecular weight of 660.09 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 138686073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).