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

C32H30Cl2F5N5O5 — CID 137364939

IUPACN-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C32H30Cl2F5N5O5/c1-17(2)24(26(45)32(38,39)30(49)41-16-31(35,36)37)43-29(48)25(19-8-4-3-5-9-19)44-28(47)23(15-18-11-12-20(33)21(34)14-18)42-27(46)22-10-6-7-13-40-22/h3-14,17,23-25H,15-16H2,1-2H3,(H,41,49)(H,42,46)(H,43,48)(H,44,47)/t23-,24-,25-/m0/s1
InChIKeyCXBMPJDWYJDQDM-SDHOMARFSA-N
MW730.52 g/mol
LogP4.61
Rot. Bonds14

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

N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide (PubChem CID 137364939) has the molecular formula C32H30Cl2F5N5O5 and a molecular weight of 730.52 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide
PubChem CID137364939
Molecular FormulaC32H30Cl2F5N5O5
Molecular Weight730.52 g/mol
Exact Mass729.15
IUPAC NameN-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C32H30Cl2F5N5O5/c1-17(2)24(26(45)32(38,39)30(49)41-16-31(35,36)37)43-29(48)25(19-8-4-3-5-9-19)44-28(47)23(15-18-11-12-20(33)21(34)14-18)42-27(46)22-10-6-7-13-40-22/h3-14,17,23-25H,15-16H2,1-2H3,(H,41,49)(H,42,46)(H,43,48)(H,44,47)/t23-,24-,25-/m0/s1
InChIKeyCXBMPJDWYJDQDM-SDHOMARFSA-N
XLogP4.61
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.52
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide (CID 137364939) is N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide?
The InChIKey is CXBMPJDWYJDQDM-SDHOMARFSA-N. The full InChI is InChI=1S/C32H30Cl2F5N5O5/c1-17(2)24(26(45)32(38,39)30(49)41-16-31(35,36)37)43-29(48)25(19-8-4-3-5-9-19)44-28(47)23(15-18-11-12-20(33)21(34)14-18)42-27(46)22-10-6-7-13-40-22/h3-14,17,23-25H,15-16H2,1-2H3,(H,41,49)(H,42,46)(H,43,48)(H,44,47)/t23-,24-,25-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide?
N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide has a molecular weight of 730.52 g/mol, XLogP of 4.61, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dichlorophenyl)-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]pyridine-2-carboxamide is sourced from PubChem (CID 137364939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).