[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride

C52H72Cl3N7O7S2 — CID 159216374

IUPAC[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride
SMILESCC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc2cccc(Cl)c2)ccc2ccccc12.S.S.[Cl-].[Cl-]
InChIInChI=1S/C52H66ClN7O7.2ClH.2H2S/c1-33(2)25-28-65-44-23-21-36-14-5-7-17-39(36)47(44)48-40-18-8-6-15-37(40)22-24-45(48)66-32-46(61)58-41(19-9-10-26-54)49(62)59-42(20-12-27-57-52(55)56)50(63)60-43(29-34(3)4)51(64)67-31-35-13-11-16-38(53)30-35;;;;/h5-8,11,13-18,21-24,30,33-34,41-43H,9-10,12,19-20,25-29,31-32,54H2,1-4H3,(H,58,61)(H,59,62)(H,60,63)(H4,55,56,57);2*1H;2*1H2/t41-,42-,43+;;;;/m1..../s1
InChIKeyICEAAAGIWAJMSK-QJHZJYALSA-N
MW1077.68 g/mol
LogP-0.86
Rot. Bonds26

About [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride

[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride (PubChem CID 159216374) has the molecular formula C52H72Cl3N7O7S2 and a molecular weight of 1077.68 g/mol. Its IUPAC name is [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride.

Molecular Properties

Compound Name[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride
PubChem CID159216374
Molecular FormulaC52H72Cl3N7O7S2
Molecular Weight1077.68 g/mol
Exact Mass1075.40
IUPAC Name[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride
SMILESCC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc2cccc(Cl)c2)ccc2ccccc12.S.S.[Cl-].[Cl-]
InChIInChI=1S/C52H66ClN7O7.2ClH.2H2S/c1-33(2)25-28-65-44-23-21-36-14-5-7-17-39(36)47(44)48-40-18-8-6-15-37(40)22-24-45(48)66-32-46(61)58-41(19-9-10-26-54)49(62)59-42(20-12-27-57-52(55)56)50(63)60-43(29-34(3)4)51(64)67-31-35-13-11-16-38(53)30-35;;;;/h5-8,11,13-18,21-24,30,33-34,41-43H,9-10,12,19-20,25-29,31-32,54H2,1-4H3,(H,58,61)(H,59,62)(H,60,63)(H4,55,56,57);2*1H;2*1H2/t41-,42-,43+;;;;/m1..../s1
InChIKeyICEAAAGIWAJMSK-QJHZJYALSA-N
XLogP-0.86
TPSA225.71 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.68
LogP ≤ 5-0.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

Analyze [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride with MolForge

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Related Compounds

[(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
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
[(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride
CID 159866330
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
diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium
CID 135985620
CID 159556037
CID 159556037
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
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)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride
CID 140532350
tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate
CID 59860624
tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate
CID 59860724

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride?
The IUPAC name of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride (CID 159216374) is [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride.
What is the SMILES notation for [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride?
The canonical SMILES for [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride is CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc2cccc(Cl)c2)ccc2ccccc12.S.S.[Cl-].[Cl-].
What is the InChIKey of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride?
The InChIKey is ICEAAAGIWAJMSK-QJHZJYALSA-N. The full InChI is InChI=1S/C52H66ClN7O7.2ClH.2H2S/c1-33(2)25-28-65-44-23-21-36-14-5-7-17-39(36)47(44)48-40-18-8-6-15-37(40)22-24-45(48)66-32-46(61)58-41(19-9-10-26-54)49(62)59-42(20-12-27-57-52(55)56)50(63)60-43(29-34(3)4)51(64)67-31-35-13-11-16-38(53)30-35;;;;/h5-8,11,13-18,21-24,30,33-34,41-43H,9-10,12,19-20,25-29,31-32,54H2,1-4H3,(H,58,61)(H,59,62)(H,60,63)(H4,55,56,57);2*1H;2*1H2/t41-,42-,43+;;;;/m1..../s1.
What are the key properties of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride?
[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride has a molecular weight of 1077.68 g/mol, XLogP of -0.86, 26 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(3-chlorophenyl)methoxy]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium;sulfane;dichloride is sourced from PubChem (CID 159216374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).