N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide

C29H39FN5O4P — CID 174192592

IUPACN-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide
SMILESCCCN(Cc1ccc(C2(C(C)(F)P)N=N2)cc1)C(=O)c1ccc(NC(=O)CCCCCCC(=O)NOC)cc1
InChIInChI=1S/C29H39FN5O4P/c1-4-19-35(20-21-11-15-23(16-12-21)29(33-34-29)28(2,30)40)27(38)22-13-17-24(18-14-22)31-25(36)9-7-5-6-8-10-26(37)32-39-3/h11-18H,4-10,19-20,40H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyRBWMIXYZXASQAU-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.88
Rot. Bonds16

About N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide

N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide (PubChem CID 174192592) has the molecular formula C29H39FN5O4P and a molecular weight of 571.63 g/mol. Its IUPAC name is N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide.

Molecular Properties

Compound NameN-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide
PubChem CID174192592
Molecular FormulaC29H39FN5O4P
Molecular Weight571.63 g/mol
Exact Mass571.27
IUPAC NameN-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide
SMILESCCCN(Cc1ccc(C2(C(C)(F)P)N=N2)cc1)C(=O)c1ccc(NC(=O)CCCCCCC(=O)NOC)cc1
InChIInChI=1S/C29H39FN5O4P/c1-4-19-35(20-21-11-15-23(16-12-21)29(33-34-29)28(2,30)40)27(38)22-13-17-24(18-14-22)31-25(36)9-7-5-6-8-10-26(37)32-39-3/h11-18H,4-10,19-20,40H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyRBWMIXYZXASQAU-UHFFFAOYSA-N
XLogP5.88
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate
CID 160812112
N,N'-bis[4-(diethylcarbamoyl)phenyl]decanediamide
CID 17196837
4-[(2-aminoacetyl)amino]-N,N-dipropylbenzamide
CID 119282805
2-oxo-2-[[4-(tridecanoylamino)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10152904
N,N-dimethyl-4-(octanoylamino)benzamide
CID 17231205
methyl 4-[[2-[4-(dipropylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54816864
N-(4-heptylphenyl)heptanamide
CID 101077737
2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10196571
4-[[2-(4-methylanilino)acetyl]amino]-N,N-dipropylbenzamide
CID 54813932
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
CID 54599614
4-[[2-(4-hexoxyanilino)acetyl]amino]-N,N-dipropylbenzamide
CID 54820826

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide?
The IUPAC name of N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide (CID 174192592) is N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide.
What is the SMILES notation for N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide?
The canonical SMILES for N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide is CCCN(Cc1ccc(C2(C(C)(F)P)N=N2)cc1)C(=O)c1ccc(NC(=O)CCCCCCC(=O)NOC)cc1.
What is the InChIKey of N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide?
The InChIKey is RBWMIXYZXASQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN5O4P/c1-4-19-35(20-21-11-15-23(16-12-21)29(33-34-29)28(2,30)40)27(38)22-13-17-24(18-14-22)31-25(36)9-7-5-6-8-10-26(37)32-39-3/h11-18H,4-10,19-20,40H2,1-3H3,(H,31,36)(H,32,37).
What are the key properties of N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide?
N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide has a molecular weight of 571.63 g/mol, XLogP of 5.88, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[3-(1-fluoro-1-phosphanylethyl)diazirin-3-yl]phenyl]methyl-propylcarbamoyl]phenyl]-N'-methoxyoctanediamide is sourced from PubChem (CID 174192592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).