[[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

C43H49F2N4O10P — CID 159394462

IUPAC[[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
SMILESCCc1ccc(C(=O)NCCCCC(NC(=O)C(CC(=O)C(Cc2ccccc2)NC(=O)Cc2ccc(O)c(O)c2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(N)=O)cc1
InChIInChI=1S/C43H49F2N4O10P/c1-2-27-11-16-31(17-12-27)41(55)47-21-7-6-10-34(40(46)54)49-42(56)32(22-29-13-18-33(19-14-29)43(44,45)60(57,58)59)26-37(51)35(23-28-8-4-3-5-9-28)48-39(53)25-30-15-20-36(50)38(52)24-30/h3-5,8-9,11-20,24,32,34-35,50,52H,2,6-7,10,21-23,25-26H2,1H3,(H2,46,54)(H,47,55)(H,48,53)(H,49,56)(H2,57,58,59)
InChIKeyQQRIKZUXHKVNTA-UHFFFAOYSA-N
MW850.85 g/mol
LogP4.55
Rot. Bonds22

About [[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

[[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 (PubChem CID 159394462) has the molecular formula C43H49F2N4O10P and a molecular weight of 850.85 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID159394462
Molecular FormulaC43H49F2N4O10P
Molecular Weight850.85 g/mol
Exact Mass850.32
IUPAC Name[[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
SMILESCCc1ccc(C(=O)NCCCCC(NC(=O)C(CC(=O)C(Cc2ccccc2)NC(=O)Cc2ccc(O)c(O)c2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(N)=O)cc1
InChIInChI=1S/C43H49F2N4O10P/c1-2-27-11-16-31(17-12-27)41(55)47-21-7-6-10-34(40(46)54)49-42(56)32(22-29-13-18-33(19-14-29)43(44,45)60(57,58)59)26-37(51)35(23-28-8-4-3-5-9-28)48-39(53)25-30-15-20-36(50)38(52)24-30/h3-5,8-9,11-20,24,32,34-35,50,52H,2,6-7,10,21-23,25-26H2,1H3,(H2,46,54)(H,47,55)(H,48,53)(H,49,56)(H2,57,58,59)
InChIKeyQQRIKZUXHKVNTA-UHFFFAOYSA-N
XLogP4.55
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.85
LogP ≤ 54.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[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 with MolForge

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Related Compounds

[[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
CID 162046330
[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
CID 149354226
[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
CID 67121678
3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 59875004
(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
[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 59875046
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide
CID 163684061
4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid
CID 155075184
benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 110189158
N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782850
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene
CID 161395590
5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 18715491

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CCc1ccc(C(=O)NCCCCC(NC(=O)C(CC(=O)C(Cc2ccccc2)NC(=O)Cc2ccc(O)c(O)c2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(N)=O)cc1.
What is the InChIKey of [[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?
The InChIKey is QQRIKZUXHKVNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N4O10P/c1-2-27-11-16-31(17-12-27)41(55)47-21-7-6-10-34(40(46)54)49-42(56)32(22-29-13-18-33(19-14-29)43(44,45)60(57,58)59)26-37(51)35(23-28-8-4-3-5-9-28)48-39(53)25-30-15-20-36(50)38(52)24-30/h3-5,8-9,11-20,24,32,34-35,50,52H,2,6-7,10,21-23,25-26H2,1H3,(H2,46,54)(H,47,55)(H,48,53)(H,49,56)(H2,57,58,59).
What are the key properties of [[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?
[[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 has a molecular weight of 850.85 g/mol, XLogP of 4.55, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 159394462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).