[[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid

C30H39F2N2O7P — CID 162046330

IUPAC[[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCC(=O)C(CCCCNC(=O)c1ccc(CC)cc1)NC(=O)C(CC(C)=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C30H39F2N2O7P/c1-4-21-9-13-23(14-10-21)28(37)33-17-7-6-8-26(27(36)5-2)34-29(38)24(18-20(3)35)19-22-11-15-25(16-12-22)30(31,32)42(39,40)41/h9-16,24,26H,4-8,17-19H2,1-3H3,(H,33,37)(H,34,38)(H2,39,40,41)
InChIKeyGAKBRIDIIYWKDO-UHFFFAOYSA-N
MW608.62 g/mol
LogP4.68
Rot. Bonds17

About [[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 162046330) has the molecular formula C30H39F2N2O7P and a molecular weight of 608.62 g/mol. Its IUPAC name is [[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID162046330
Molecular FormulaC30H39F2N2O7P
Molecular Weight608.62 g/mol
Exact Mass608.25
IUPAC Name[[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCC(=O)C(CCCCNC(=O)c1ccc(CC)cc1)NC(=O)C(CC(C)=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C30H39F2N2O7P/c1-4-21-9-13-23(14-10-21)28(37)33-17-7-6-8-26(27(36)5-2)34-29(38)24(18-20(3)35)19-22-11-15-25(16-12-22)30(31,32)42(39,40)41/h9-16,24,26H,4-8,17-19H2,1-3H3,(H,33,37)(H,34,38)(H2,39,40,41)
InChIKeyGAKBRIDIIYWKDO-UHFFFAOYSA-N
XLogP4.68
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.62
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
CID 149354226
[[4-[2-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]carbamoyl]-5-[[2-(3,4-dihydroxyphenyl)acetyl]amino]-4-oxo-6-phenylhexyl]phenyl]-difluoromethyl]phosphonic acid
CID 159394462
[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
CID 67121678
4-ethyl-N-[5-(methylamino)-6-(methylideneamino)-6-oxohexyl]benzamide
CID 91522441
methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate
CID 162094335
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
CID 46878793
N-(4-chlorobutyl)-4-ethylbenzamide
CID 106845476
4-(2-methylpropyl)-N-[6-(propanoylamino)hexyl]benzamide
CID 67991258
(2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid
CID 157359366
6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 142787581
ethane;4-ethyl-N-propylbenzamide
CID 142831348

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid (CID 162046330) is [[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid is CCC(=O)C(CCCCNC(=O)c1ccc(CC)cc1)NC(=O)C(CC(C)=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1.
What is the InChIKey of [[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is GAKBRIDIIYWKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N2O7P/c1-4-21-9-13-23(14-10-21)28(37)33-17-7-6-8-26(27(36)5-2)34-29(38)24(18-20(3)35)19-22-11-15-25(16-12-22)30(31,32)42(39,40)41/h9-16,24,26H,4-8,17-19H2,1-3H3,(H,33,37)(H,34,38)(H2,39,40,41).
What are the key properties of [[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 608.62 g/mol, XLogP of 4.68, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 162046330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).