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

C34H33ClF5N5O6 — CID 137364836

IUPACN-[(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
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CCC2)cc1
InChIInChI=1S/C34H33ClF5N5O6/c1-51-23-13-11-21(12-14-23)27(31(49)44-26(20-7-5-8-20)28(46)34(39,40)32(50)42-18-33(36,37)38)45-30(48)25(17-19-6-4-9-22(35)16-19)43-29(47)24-10-2-3-15-41-24/h2-4,6,9-16,20,25-27H,5,7-8,17-18H2,1H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)/t25-,26-,27-/m0/s1
InChIKeyDVKKWYNYQONHCO-QKDODKLFSA-N
MW738.11 g/mol
LogP4.11
Rot. Bonds15

About 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

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 (PubChem CID 137364836) has the molecular formula C34H33ClF5N5O6 and a molecular weight of 738.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID137364836
Molecular FormulaC34H33ClF5N5O6
Molecular Weight738.11 g/mol
Exact Mass737.20
IUPAC NameN-[(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
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CCC2)cc1
InChIInChI=1S/C34H33ClF5N5O6/c1-51-23-13-11-21(12-14-23)27(31(49)44-26(20-7-5-8-20)28(46)34(39,40)32(50)42-18-33(36,37)38)45-30(48)25(17-19-6-4-9-22(35)16-19)43-29(47)24-10-2-3-15-41-24/h2-4,6,9-16,20,25-27H,5,7-8,17-18H2,1H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)/t25-,26-,27-/m0/s1
InChIKeyDVKKWYNYQONHCO-QKDODKLFSA-N
XLogP4.11
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.11
LogP ≤ 54.11
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-[[(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 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-[(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
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
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 155550589
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
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
3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide
CID 145361373
N-[3-(2-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 145361254
N-[(2S)-3-(2-cyanophenyl)-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]pyridine-2-carboxamide
CID 137365716
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
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
(4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 134200004

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CCC2)cc1.
What is the InChIKey of 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?
The InChIKey is DVKKWYNYQONHCO-QKDODKLFSA-N. The full InChI is InChI=1S/C34H33ClF5N5O6/c1-51-23-13-11-21(12-14-23)27(31(49)44-26(20-7-5-8-20)28(46)34(39,40)32(50)42-18-33(36,37)38)45-30(48)25(17-19-6-4-9-22(35)16-19)43-29(47)24-10-2-3-15-41-24/h2-4,6,9-16,20,25-27H,5,7-8,17-18H2,1H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)/t25-,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 738.11 g/mol, XLogP of 4.11, 15 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-[[(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 is sourced from PubChem (CID 137364836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).