argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene

C73H131Ar4IN4O15 — CID 159713397

IUPACargon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene
SMILESC.C.C.C.C.CC.CC.CC.CC.CC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1.COC(=O)[C@H](CI)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.Cc1ccccc1.[Ar].[Ar].[Ar].[Ar]
InChIInChI=1S/2C15H21NO4.C14H21NO3.C9H16INO4.C7H8.4C2H6.5CH4.4Ar/c2*1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11;1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11;1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;1-7-5-3-2-4-6-7;4*1-2;;;;;;;;;/h2*5-9,12H,10H2,1-4H3,(H,16,18);4-8,12,16H,9-10H2,1-3H3,(H,15,17);6H,5H2,1-4H3,(H,11,13);2-6H,1H3;4*1-2H3;5*1H4;;;;/t3*12-;6-;;;;;;;;;;;;;;/m0000............../s1
InChIKeyMZCWUHQSEMZTRT-MXSMQBMYSA-N
MW1591.56 g/mol
LogP17.47
Rot. Bonds15

About argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene

argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene (PubChem CID 159713397) has the molecular formula C73H131Ar4IN4O15 and a molecular weight of 1591.56 g/mol. Its IUPAC name is argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene.

Molecular Properties

Compound Nameargon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene
PubChem CID159713397
Molecular FormulaC73H131Ar4IN4O15
Molecular Weight1591.56 g/mol
Exact Mass1590.72
IUPAC Nameargon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene
SMILESC.C.C.C.C.CC.CC.CC.CC.CC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1.COC(=O)[C@H](CI)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.Cc1ccccc1.[Ar].[Ar].[Ar].[Ar]
InChIInChI=1S/2C15H21NO4.C14H21NO3.C9H16INO4.C7H8.4C2H6.5CH4.4Ar/c2*1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11;1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11;1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;1-7-5-3-2-4-6-7;4*1-2;;;;;;;;;/h2*5-9,12H,10H2,1-4H3,(H,16,18);4-8,12,16H,9-10H2,1-3H3,(H,15,17);6H,5H2,1-4H3,(H,11,13);2-6H,1H3;4*1-2H3;5*1H4;;;;/t3*12-;6-;;;;;;;;;;;;;;/m0000............../s1
InChIKeyMZCWUHQSEMZTRT-MXSMQBMYSA-N
XLogP17.47
TPSA252.45 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.56
LogP ≤ 517.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207

Frequently Asked Questions

What is the IUPAC name of argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene?
The IUPAC name of argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene (CID 159713397) is argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene.
What is the SMILES notation for argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene?
The canonical SMILES for argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene is C.C.C.C.C.CC.CC.CC.CC.CC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1.COC(=O)[C@H](CI)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.Cc1ccccc1.[Ar].[Ar].[Ar].[Ar].
What is the InChIKey of argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene?
The InChIKey is MZCWUHQSEMZTRT-MXSMQBMYSA-N. The full InChI is InChI=1S/2C15H21NO4.C14H21NO3.C9H16INO4.C7H8.4C2H6.5CH4.4Ar/c2*1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11;1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11;1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;1-7-5-3-2-4-6-7;4*1-2;;;;;;;;;/h2*5-9,12H,10H2,1-4H3,(H,16,18);4-8,12,16H,9-10H2,1-3H3,(H,15,17);6H,5H2,1-4H3,(H,11,13);2-6H,1H3;4*1-2H3;5*1H4;;;;/t3*12-;6-;;;;;;;;;;;;;;/m0000............../s1.
What are the key properties of argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene?
argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene has a molecular weight of 1591.56 g/mol, XLogP of 17.47, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for argon;tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;ethane;methane;methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;bis(methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate);toluene is sourced from PubChem (CID 159713397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).