N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide

C34H36ClF3N4O7S — CID 134283919

IUPACN-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-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)F)C(C)C)N(C(=O)[C@H](Cc3cccc(Cl)c3)NC(=O)c3ccccn3)C2)cc1
InChIInChI=1S/C34H36ClF3N4O7S/c1-20(2)29(30(43)34(36,37)38)41-32(45)28-17-25(50(47,48)19-21-10-12-24(49-3)13-11-21)18-42(28)33(46)27(16-22-7-6-8-23(35)15-22)40-31(44)26-9-4-5-14-39-26/h4-15,20,25,27-29H,16-19H2,1-3H3,(H,40,44)(H,41,45)/t25-,27+,28+,29+/m1/s1
InChIKeyYDGZONUYKPJHLQ-ZIZDPRJYSA-N
MW737.20 g/mol
LogP3.94
Rot. Bonds13

About N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide

N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 134283919) has the molecular formula C34H36ClF3N4O7S and a molecular weight of 737.20 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID134283919
Molecular FormulaC34H36ClF3N4O7S
Molecular Weight737.20 g/mol
Exact Mass736.19
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-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)F)C(C)C)N(C(=O)[C@H](Cc3cccc(Cl)c3)NC(=O)c3ccccn3)C2)cc1
InChIInChI=1S/C34H36ClF3N4O7S/c1-20(2)29(30(43)34(36,37)38)41-32(45)28-17-25(50(47,48)19-21-10-12-24(49-3)13-11-21)18-42(28)33(46)27(16-22-7-6-8-23(35)15-22)40-31(44)26-9-4-5-14-39-26/h4-15,20,25,27-29H,16-19H2,1-3H3,(H,40,44)(H,41,45)/t25-,27+,28+,29+/m1/s1
InChIKeyYDGZONUYKPJHLQ-ZIZDPRJYSA-N
XLogP3.94
TPSA151.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.20
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 134283919) is N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-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)F)C(C)C)N(C(=O)[C@H](Cc3cccc(Cl)c3)NC(=O)c3ccccn3)C2)cc1.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is YDGZONUYKPJHLQ-ZIZDPRJYSA-N. The full InChI is InChI=1S/C34H36ClF3N4O7S/c1-20(2)29(30(43)34(36,37)38)41-32(45)28-17-25(50(47,48)19-21-10-12-24(49-3)13-11-21)18-42(28)33(46)27(16-22-7-6-8-23(35)15-22)40-31(44)26-9-4-5-14-39-26/h4-15,20,25,27-29H,16-19H2,1-3H3,(H,40,44)(H,41,45)/t25-,27+,28+,29+/m1/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 737.20 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134283919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).