[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium

C27H34F2N4O7P+ — CID 67121678

IUPAC[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
SMILESCCc1ccc(C(=O)NCCCCC(NC(=O)C(Cc2ccc(C(F)(F)O[P+](=O)O)cc2)NC(C)=O)C(N)=O)cc1
InChIInChI=1S/C27H33F2N4O7P/c1-3-18-7-11-20(12-8-18)25(36)31-15-5-4-6-22(24(30)35)33-26(37)23(32-17(2)34)16-19-9-13-21(14-10-19)27(28,29)40-41(38)39/h7-14,22-23H,3-6,15-16H2,1-2H3,(H5-,30,31,32,33,34,35,36,37,38,39)/p+1
InChIKeyOCCPSMDHTRUSKB-UHFFFAOYSA-O
MW595.56 g/mol
LogP2.58
Rot. Bonds16

About [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium

[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium (PubChem CID 67121678) has the molecular formula C27H34F2N4O7P+ and a molecular weight of 595.56 g/mol. Its IUPAC name is [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
PubChem CID67121678
Molecular FormulaC27H34F2N4O7P+
Molecular Weight595.56 g/mol
Exact Mass595.21
IUPAC Name[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
SMILESCCc1ccc(C(=O)NCCCCC(NC(=O)C(Cc2ccc(C(F)(F)O[P+](=O)O)cc2)NC(C)=O)C(N)=O)cc1
InChIInChI=1S/C27H33F2N4O7P/c1-3-18-7-11-20(12-8-18)25(36)31-15-5-4-6-22(24(30)35)33-26(37)23(32-17(2)34)16-19-9-13-21(14-10-19)27(28,29)40-41(38)39/h7-14,22-23H,3-6,15-16H2,1-2H3,(H5-,30,31,32,33,34,35,36,37,38,39)/p+1
InChIKeyOCCPSMDHTRUSKB-UHFFFAOYSA-O
XLogP2.58
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.56
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide
CID 102143977
[[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
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
[[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
N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide
CID 102205079
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
N-[6-amino-5-(hydroxyamino)-6-oxohexyl]-4-fluorobenzamide
CID 89197972
4-ethyl-N-[5-(methylamino)-6-(methylideneamino)-6-oxohexyl]benzamide
CID 91522441
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
CID 134131007
benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 110189158
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953

Frequently Asked Questions

What is the IUPAC name of [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium?
The IUPAC name of [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium (CID 67121678) is [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium is CCc1ccc(C(=O)NCCCCC(NC(=O)C(Cc2ccc(C(F)(F)O[P+](=O)O)cc2)NC(C)=O)C(N)=O)cc1.
What is the InChIKey of [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium?
The InChIKey is OCCPSMDHTRUSKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33F2N4O7P/c1-3-18-7-11-20(12-8-18)25(36)31-15-5-4-6-22(24(30)35)33-26(37)23(32-17(2)34)16-19-9-13-21(14-10-19)27(28,29)40-41(38)39/h7-14,22-23H,3-6,15-16H2,1-2H3,(H5-,30,31,32,33,34,35,36,37,38,39)/p+1.
What are the key properties of [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium?
[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium has a molecular weight of 595.56 g/mol, XLogP of 2.58, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 67121678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).