3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+)

C28H47FN5O7PS2V — CID 157425178

IUPAC3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+)
SMILESCNC(C)(C)C(N)=O.C[C-]=O.[2H]C(N)SSC(F)C(=O)COCC(=O)Nc1ccc(CCC(=O)NCCC(=O)CC)cc1.[CH2-]P.[V+2]
InChIInChI=1S/C20H28FN3O5S2.C5H12N2O.C2H3O.CH4P.V/c1-2-16(25)9-10-23-18(27)8-5-14-3-6-15(7-4-14)24-19(28)12-29-11-17(26)20(21)31-30-13-22;1-5(2,7-3)4(6)8;1-2-3;1-2;/h3-4,6-7,20H,2,5,8-13,22H2,1H3,(H,23,27)(H,24,28);7H,1-3H3,(H2,6,8);1H3;1-2H2;/q;;2*-1;+2/i13D;;;;
InChIKeyDCRCYDIKSIZINA-KPAIQDQMSA-N
MW731.77 g/mol
LogP2.46
Rot. Bonds18

About 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+)

3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+) (PubChem CID 157425178) has the molecular formula C28H47FN5O7PS2V and a molecular weight of 731.77 g/mol. Its IUPAC name is 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+).

Molecular Properties

Compound Name3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+)
PubChem CID157425178
Molecular FormulaC28H47FN5O7PS2V
Molecular Weight731.77 g/mol
Exact Mass731.21
IUPAC Name3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+)
SMILESCNC(C)(C)C(N)=O.C[C-]=O.[2H]C(N)SSC(F)C(=O)COCC(=O)Nc1ccc(CCC(=O)NCCC(=O)CC)cc1.[CH2-]P.[V+2]
InChIInChI=1S/C20H28FN3O5S2.C5H12N2O.C2H3O.CH4P.V/c1-2-16(25)9-10-23-18(27)8-5-14-3-6-15(7-4-14)24-19(28)12-29-11-17(26)20(21)31-30-13-22;1-5(2,7-3)4(6)8;1-2-3;1-2;/h3-4,6-7,20H,2,5,8-13,22H2,1H3,(H,23,27)(H,24,28);7H,1-3H3,(H2,6,8);1H3;1-2H2;/q;;2*-1;+2/i13D;;;;
InChIKeyDCRCYDIKSIZINA-KPAIQDQMSA-N
XLogP2.46
TPSA199.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.77
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+) with MolForge

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Related Compounds

3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide
CID 160905008
N-(3-cyclopentyl-3-oxopropyl)-3-[4-[[2-[2-oxo-2-(phosphanylamino)ethoxy]acetyl]amino]phenyl]propanamide
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3-[4-[[2-(2-cyclopentyl-2-oxoethoxy)acetyl]amino]phenyl]-N-[3-(2-ethylcyclohexyl)-3-oxopropyl]propanamide
CID 123879628
N-[4-(difluoromethoxy)phenyl]-3-(4-ethylphenyl)propanamide
CID 9427794
CID 161252204
CID 161252204
2-(2-methoxyethoxy)-N-(4-propylphenyl)acetamide
CID 103606707
N-[3-(4-bromoanilino)-3-oxopropyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55951072
N-[4-(4-methylphenyl)butyl]-2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetamide
CID 123319122
N-butyl-2-[2-(4-methylanilino)-2-oxoethoxy]acetamide
CID 4694962
N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide
CID 123942323
tert-butyl N-[3-oxo-3-[[4-[[2-(4-propylphenoxy)acetyl]amino]phenyl]methylamino]propyl]carbamate
CID 108920495
N-[4-(2-aminoethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103205444

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+)?
The IUPAC name of 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+) (CID 157425178) is 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+).
What is the SMILES notation for 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+)?
The canonical SMILES for 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+) is CNC(C)(C)C(N)=O.C[C-]=O.[2H]C(N)SSC(F)C(=O)COCC(=O)Nc1ccc(CCC(=O)NCCC(=O)CC)cc1.[CH2-]P.[V+2].
What is the InChIKey of 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+)?
The InChIKey is DCRCYDIKSIZINA-KPAIQDQMSA-N. The full InChI is InChI=1S/C20H28FN3O5S2.C5H12N2O.C2H3O.CH4P.V/c1-2-16(25)9-10-23-18(27)8-5-14-3-6-15(7-4-14)24-19(28)12-29-11-17(26)20(21)31-30-13-22;1-5(2,7-3)4(6)8;1-2-3;1-2;/h3-4,6-7,20H,2,5,8-13,22H2,1H3,(H,23,27)(H,24,28);7H,1-3H3,(H2,6,8);1H3;1-2H2;/q;;2*-1;+2/i13D;;;;.
What are the key properties of 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+)?
3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+) has a molecular weight of 731.77 g/mol, XLogP of 2.46, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+) is sourced from PubChem (CID 157425178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).