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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide

C33H32ClF5N4O5 — CID 137364885

IUPACN-[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]benzamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)C(Cc1cccc(Cl)c1)NC(=O)c1ccccc1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C33H32ClF5N4O5/c1-19(2)25(27(44)33(38,39)31(48)40-18-32(35,36)37)42-30(47)26(21-11-5-3-6-12-21)43-29(46)24(17-20-10-9-15-23(34)16-20)41-28(45)22-13-7-4-8-14-22/h3-16,19,24-26H,17-18H2,1-2H3,(H,40,48)(H,41,45)(H,42,47)(H,43,46)/t24?,25-,26-/m0/s1
InChIKeyKFAITNHDJLYUSZ-WIXBZOCESA-N
MW695.09 g/mol
LogP4.56
Rot. Bonds14

About 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide

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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 137364885) has the molecular formula C33H32ClF5N4O5 and a molecular weight of 695.09 g/mol. Its IUPAC name is 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[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]benzamide
PubChem CID137364885
Molecular FormulaC33H32ClF5N4O5
Molecular Weight695.09 g/mol
Exact Mass694.20
IUPAC NameN-[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]benzamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)C(Cc1cccc(Cl)c1)NC(=O)c1ccccc1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C33H32ClF5N4O5/c1-19(2)25(27(44)33(38,39)31(48)40-18-32(35,36)37)42-30(47)26(21-11-5-3-6-12-21)43-29(46)24(17-20-10-9-15-23(34)16-20)41-28(45)22-13-7-4-8-14-22/h3-16,19,24-26H,17-18H2,1-2H3,(H,40,48)(H,41,45)(H,42,47)(H,43,46)/t24?,25-,26-/m0/s1
InChIKeyKFAITNHDJLYUSZ-WIXBZOCESA-N
XLogP4.56
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.09
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide (CID 137364885) is 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(Cc1cccc(Cl)c1)NC(=O)c1ccccc1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is KFAITNHDJLYUSZ-WIXBZOCESA-N. The full InChI is InChI=1S/C33H32ClF5N4O5/c1-19(2)25(27(44)33(38,39)31(48)40-18-32(35,36)37)42-30(47)26(21-11-5-3-6-12-21)43-29(46)24(17-20-10-9-15-23(34)16-20)41-28(45)22-13-7-4-8-14-22/h3-16,19,24-26H,17-18H2,1-2H3,(H,40,48)(H,41,45)(H,42,47)(H,43,46)/t24?,25-,26-/m0/s1.
What are the key properties of 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide?
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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 695.09 g/mol, XLogP of 4.56, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 137364885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).