N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide

C36H37ClF5N5O7S — CID 134283980

IUPACN-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)Cc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C36H37ClF5N5O7S/c1-21(2)29(30(48)36(41,42)34(52)44-20-35(38,39)40)46-32(50)28-17-25(55(53,54)19-22-9-4-3-5-10-22)18-47(28)33(51)27(16-23-11-8-12-24(37)15-23)45-31(49)26-13-6-7-14-43-26/h3-15,21,25,27-29H,16-20H2,1-2H3,(H,44,52)(H,45,49)(H,46,50)/t25-,27+,28+,29+/m1/s1
InChIKeyJQQKDLGRJHYKTN-ZIZDPRJYSA-N
MW814.23 g/mol
LogP3.68
Rot. Bonds15

About N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 134283980) has the molecular formula C36H37ClF5N5O7S and a molecular weight of 814.23 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID134283980
Molecular FormulaC36H37ClF5N5O7S
Molecular Weight814.23 g/mol
Exact Mass813.20
IUPAC NameN-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)Cc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C36H37ClF5N5O7S/c1-21(2)29(30(48)36(41,42)34(52)44-20-35(38,39)40)46-32(50)28-17-25(55(53,54)19-22-9-4-3-5-10-22)18-47(28)33(51)27(16-23-11-8-12-24(37)15-23)45-31(49)26-13-6-7-14-43-26/h3-15,21,25,27-29H,16-20H2,1-2H3,(H,44,52)(H,45,49)(H,46,50)/t25-,27+,28+,29+/m1/s1
InChIKeyJQQKDLGRJHYKTN-ZIZDPRJYSA-N
XLogP3.68
TPSA171.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.23
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 134283980) is N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)Cc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is JQQKDLGRJHYKTN-ZIZDPRJYSA-N. The full InChI is InChI=1S/C36H37ClF5N5O7S/c1-21(2)29(30(48)36(41,42)34(52)44-20-35(38,39)40)46-32(50)28-17-25(55(53,54)19-22-9-4-3-5-10-22)18-47(28)33(51)27(16-23-11-8-12-24(37)15-23)45-31(49)26-13-6-7-14-43-26/h3-15,21,25,27-29H,16-20H2,1-2H3,(H,44,52)(H,45,49)(H,46,50)/t25-,27+,28+,29+/m1/s1.
What are the key properties of N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 814.23 g/mol, XLogP of 3.68, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,4R)-4-benzylsulfonyl-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-chlorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134283980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).