N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide

C31H30ClF5N6O5 — CID 137364811

IUPACN-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C31H30ClF5N6O5/c1-17(2)23(25(44)31(36,37)29(48)40-16-30(33,34)35)42-28(47)24(19-8-4-3-5-9-19)43-26(45)21(14-18-7-6-10-20(32)13-18)41-27(46)22-15-38-11-12-39-22/h3-13,15,17,21,23-24H,14,16H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)(H,43,45)/t21-,23-,24-/m0/s1
InChIKeySLVYXCYYWSSTFN-XWGVYQGASA-N
MW697.06 g/mol
LogP3.35
Rot. Bonds14

About N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide (PubChem CID 137364811) has the molecular formula C31H30ClF5N6O5 and a molecular weight of 697.06 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
PubChem CID137364811
Molecular FormulaC31H30ClF5N6O5
Molecular Weight697.06 g/mol
Exact Mass696.19
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C31H30ClF5N6O5/c1-17(2)23(25(44)31(36,37)29(48)40-16-30(33,34)35)42-28(47)24(19-8-4-3-5-9-19)43-26(45)21(14-18-7-6-10-20(32)13-18)41-27(46)22-15-38-11-12-39-22/h3-13,15,17,21,23-24H,14,16H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)(H,43,45)/t21-,23-,24-/m0/s1
InChIKeySLVYXCYYWSSTFN-XWGVYQGASA-N
XLogP3.35
TPSA159.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.06
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
CID 137364935
N-[3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
CID 137364800
N-[3-(3,4-dichlorophenyl)-1-oxo-1-[[1-oxo-3-phenyl-1-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propan-2-yl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 137365843
N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyridine-2-carboxamide
CID 162369458
N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 137364836
[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 137365035
N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 159521023
4-[[2-[[3-(3,4-dichlorophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 134280757
4-[[2-[[2-(3-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 138618633
4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 122689454
(4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 166728473
2-[[6-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]oxy]acetic acid
CID 137365641

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide (CID 137364811) is N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is SLVYXCYYWSSTFN-XWGVYQGASA-N. The full InChI is InChI=1S/C31H30ClF5N6O5/c1-17(2)23(25(44)31(36,37)29(48)40-16-30(33,34)35)42-28(47)24(19-8-4-3-5-9-19)43-26(45)21(14-18-7-6-10-20(32)13-18)41-27(46)22-15-38-11-12-39-22/h3-13,15,17,21,23-24H,14,16H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)(H,43,45)/t21-,23-,24-/m0/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 697.06 g/mol, XLogP of 3.35, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 137364811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).