benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate

C59H73N7O8P2 — CID 58560231

IUPACbenzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate
SMILESCP(C)C/C(N)=N\CCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCC/N=C(\N)NP(C)C)C(=O)OCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C59H73N7O8P2/c1-75(2)41-52(60)62-35-15-27-48(57(69)73-39-42-19-7-5-8-20-42)64-53(67)29-17-37-71-50-33-31-44-23-11-13-25-46(44)55(50)56-47-26-14-12-24-45(47)32-34-51(56)72-38-18-30-54(68)65-49(28-16-36-63-59(61)66-76(3)4)58(70)74-40-43-21-9-6-10-22-43/h5-14,19-26,31-34,48-49H,15-18,27-30,35-41H2,1-4H3,(H2,60,62)(H,64,67)(H,65,68)(H3,61,63,66)/t48-,49-/m1/s1
InChIKeyQABHGPMXNLUOMU-YYACYCFASA-N
MW1070.22 g/mol
LogP9.65
Rot. Bonds30

About benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate

benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate (PubChem CID 58560231) has the molecular formula C59H73N7O8P2 and a molecular weight of 1070.22 g/mol. Its IUPAC name is benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate
PubChem CID58560231
Molecular FormulaC59H73N7O8P2
Molecular Weight1070.22 g/mol
Exact Mass1069.50
IUPAC Namebenzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate
SMILESCP(C)C/C(N)=N\CCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCC/N=C(\N)NP(C)C)C(=O)OCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C59H73N7O8P2/c1-75(2)41-52(60)62-35-15-27-48(57(69)73-39-42-19-7-5-8-20-42)64-53(67)29-17-37-71-50-33-31-44-23-11-13-25-46(44)55(50)56-47-26-14-12-24-45(47)32-34-51(56)72-38-18-30-54(68)65-49(28-16-36-63-59(61)66-76(3)4)58(70)74-40-43-21-9-6-10-22-43/h5-14,19-26,31-34,48-49H,15-18,27-30,35-41H2,1-4H3,(H2,60,62)(H,64,67)(H,65,68)(H3,61,63,66)/t48-,49-/m1/s1
InChIKeyQABHGPMXNLUOMU-YYACYCFASA-N
XLogP9.65
TPSA218.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.22
LogP ≤ 59.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate with MolForge

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Related Compounds

naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate
CID 59860600
benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate
CID 46885119
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride
CID 46885106
CID 159556037
CID 159556037
(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 54771145
benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate
CID 58560416
benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane
CID 157096300
[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride
CID 161228885
[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 135985647
methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate
CID 44573974
benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate
CID 58560481

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate?
The IUPAC name of benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate (CID 58560231) is benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate.
What is the SMILES notation for benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate?
The canonical SMILES for benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate is CP(C)C/C(N)=N\CCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCC/N=C(\N)NP(C)C)C(=O)OCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate?
The InChIKey is QABHGPMXNLUOMU-YYACYCFASA-N. The full InChI is InChI=1S/C59H73N7O8P2/c1-75(2)41-52(60)62-35-15-27-48(57(69)73-39-42-19-7-5-8-20-42)64-53(67)29-17-37-71-50-33-31-44-23-11-13-25-46(44)55(50)56-47-26-14-12-24-45(47)32-34-51(56)72-38-18-30-54(68)65-49(28-16-36-63-59(61)66-76(3)4)58(70)74-40-43-21-9-6-10-22-43/h5-14,19-26,31-34,48-49H,15-18,27-30,35-41H2,1-4H3,(H2,60,62)(H,64,67)(H,65,68)(H3,61,63,66)/t48-,49-/m1/s1.
What are the key properties of benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate?
benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate has a molecular weight of 1070.22 g/mol, XLogP of 9.65, 30 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[4-[1-[2-[4-[[(2R)-5-[[amino-(dimethylphosphanylamino)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-5-[(1-amino-2-dimethylphosphanylethylidene)amino]pentanoate is sourced from PubChem (CID 58560231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).