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)methylsulfanyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide

C37H38Cl2F5N5O6S — CID 134283976

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)methylsulfanyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc(CS[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/C37H38Cl2F5N5O6S/c1-20(2)30(31(50)37(43,44)35(54)46-19-36(40,41)42)48-33(52)29-16-24(56-18-21-7-10-23(55-3)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
InChIKeyXZRUVHSKVYMEOU-GKIXMTHWSA-N
MW846.70 g/mol
LogP5.66
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)methylsulfanyl]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)methylsulfanyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 134283976) has the molecular formula C37H38Cl2F5N5O6S and a molecular weight of 846.70 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)methylsulfanyl]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)methylsulfanyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID134283976
Molecular FormulaC37H38Cl2F5N5O6S
Molecular Weight846.70 g/mol
Exact Mass845.18
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)methylsulfanyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc(CS[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/C37H38Cl2F5N5O6S/c1-20(2)30(31(50)37(43,44)35(54)46-19-36(40,41)42)48-33(52)29-16-24(56-18-21-7-10-23(55-3)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
InChIKeyXZRUVHSKVYMEOU-GKIXMTHWSA-N
XLogP5.66
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.70
LogP ≤ 55.66
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)-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)methylsulfanyl]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)methylsulfanyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 134283976) 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)methylsulfanyl]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)methylsulfanyl]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)methylsulfanyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide is COc1ccc(CS[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)methylsulfanyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is XZRUVHSKVYMEOU-GKIXMTHWSA-N. The full InChI is InChI=1S/C37H38Cl2F5N5O6S/c1-20(2)30(31(50)37(43,44)35(54)46-19-36(40,41)42)48-33(52)29-16-24(56-18-21-7-10-23(55-3)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)methylsulfanyl]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)methylsulfanyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 846.70 g/mol, XLogP of 5.66, 16 rotatable bonds, 3 hydrogen bond donors, and 8 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)methylsulfanyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134283976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).