N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide

C37H38Cl2F5N5O8S — CID 134283952

IUPACN-[(2S)-3-(3,4-dichlorophenyl)-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]-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](Cc3ccc(Cl)c(Cl)c3)NC(=O)c3ccccn3)C2)cc1
InChIInChI=1S/C37H38Cl2F5N5O8S/c1-20(2)30(31(50)37(43,44)35(54)46-19-36(40,41)42)48-33(52)29-16-24(58(55,56)18-21-7-10-23(57-3)11-8-21)17-49(29)34(53)28(15-22-9-12-25(38)26(39)14-22)47-32(51)27-6-4-5-13-45-27/h4-14,20,24,28-30H,15-19H2,1-3H3,(H,46,54)(H,47,51)(H,48,52)/t24-,28+,29+,30+/m1/s1
InChIKeyPUFGLJVRZSMETR-GKIXMTHWSA-N
MW878.70 g/mol
LogP4.35
Rot. Bonds16

About N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide

N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 134283952) has the molecular formula C37H38Cl2F5N5O8S and a molecular weight of 878.70 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID134283952
Molecular FormulaC37H38Cl2F5N5O8S
Molecular Weight878.70 g/mol
Exact Mass877.17
IUPAC NameN-[(2S)-3-(3,4-dichlorophenyl)-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]-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](Cc3ccc(Cl)c(Cl)c3)NC(=O)c3ccccn3)C2)cc1
InChIInChI=1S/C37H38Cl2F5N5O8S/c1-20(2)30(31(50)37(43,44)35(54)46-19-36(40,41)42)48-33(52)29-16-24(58(55,56)18-21-7-10-23(57-3)11-8-21)17-49(29)34(53)28(15-22-9-12-25(38)26(39)14-22)47-32(51)27-6-4-5-13-45-27/h4-14,20,24,28-30H,15-19H2,1-3H3,(H,46,54)(H,47,51)(H,48,52)/t24-,28+,29+,30+/m1/s1
InChIKeyPUFGLJVRZSMETR-GKIXMTHWSA-N
XLogP4.35
TPSA180.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500878.70
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11001555, Example 9
CID 134283947
US11001555, Example 22
CID 134283961
US11001555, Example 12
CID 134283983
N-[(2S)-3-(3-chlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 134284125
picolinoyl-Phe(3-Cl)-nTyr(Me)-Gly(cBu)-Unk
CID 137364836
US10870623, Example 2
CID 134283887
US10870623, Example 1
CID 134283919
US11001555, Example 15
CID 134283976
US11001555, Example 8
CID 134283991
US11001555, Example 10
CID 134297620
picolinoyl-Phe(3,4-diCl)-nTyr(Me)-Val-Unk
CID 137364874
picolinoyl-D-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364897

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 134283952) is N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dichlorophenyl)-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]-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](Cc3ccc(Cl)c(Cl)c3)NC(=O)c3ccccn3)C2)cc1.
What is the InChIKey of N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is PUFGLJVRZSMETR-GKIXMTHWSA-N. The full InChI is InChI=1S/C37H38Cl2F5N5O8S/c1-20(2)30(31(50)37(43,44)35(54)46-19-36(40,41)42)48-33(52)29-16-24(58(55,56)18-21-7-10-23(57-3)11-8-21)17-49(29)34(53)28(15-22-9-12-25(38)26(39)14-22)47-32(51)27-6-4-5-13-45-27/h4-14,20,24,28-30H,15-19H2,1-3H3,(H,46,54)(H,47,51)(H,48,52)/t24-,28+,29+,30+/m1/s1.
What are the key properties of N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 878.70 g/mol, XLogP of 4.35, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dichlorophenyl)-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]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134283952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).