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

C38H42F5N5O8S — CID 134283947

IUPACN-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(C)c3)NC(=O)c3ccccn3)C2)cc1
InChIInChI=1S/C38H42F5N5O8S/c1-22(2)31(32(49)38(42,43)36(53)45-21-37(39,40)41)47-34(51)30-18-27(57(54,55)20-24-11-13-26(56-4)14-12-24)19-48(30)35(52)29(17-25-9-7-8-23(3)16-25)46-33(50)28-10-5-6-15-44-28/h5-16,22,27,29-31H,17-21H2,1-4H3,(H,45,53)(H,46,50)(H,47,51)/t27-,29+,30+,31+/m1/s1
InChIKeyZRBXIFOHUOSQFS-SPQIZYAFSA-N
MW823.84 g/mol
LogP3.35
Rot. Bonds16

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

N-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 134283947) has the molecular formula C38H42F5N5O8S and a molecular weight of 823.84 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID134283947
Molecular FormulaC38H42F5N5O8S
Molecular Weight823.84 g/mol
Exact Mass823.27
IUPAC NameN-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(C)c3)NC(=O)c3ccccn3)C2)cc1
InChIInChI=1S/C38H42F5N5O8S/c1-22(2)31(32(49)38(42,43)36(53)45-21-37(39,40)41)47-34(51)30-18-27(57(54,55)20-24-11-13-26(56-4)14-12-24)19-48(30)35(52)29(17-25-9-7-8-23(3)16-25)46-33(50)28-10-5-6-15-44-28/h5-16,22,27,29-31H,17-21H2,1-4H3,(H,45,53)(H,46,50)(H,47,51)/t27-,29+,30+,31+/m1/s1
InChIKeyZRBXIFOHUOSQFS-SPQIZYAFSA-N
XLogP3.35
TPSA180.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.84
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 134283947) is N-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(C)c3)NC(=O)c3ccccn3)C2)cc1.
What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is ZRBXIFOHUOSQFS-SPQIZYAFSA-N. The full InChI is InChI=1S/C38H42F5N5O8S/c1-22(2)31(32(49)38(42,43)36(53)45-21-37(39,40)41)47-34(51)30-18-27(57(54,55)20-24-11-13-26(56-4)14-12-24)19-48(30)35(52)29(17-25-9-7-8-23(3)16-25)46-33(50)28-10-5-6-15-44-28/h5-16,22,27,29-31H,17-21H2,1-4H3,(H,45,53)(H,46,50)(H,47,51)/t27-,29+,30+,31+/m1/s1.
What are the key properties of N-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 823.84 g/mol, XLogP of 3.35, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134283947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).