tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane

C48H67N6O10PdS2- — CID 158643677

IUPACtert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane
SMILESC.CN(C(=O)OCc1ccccc1)[C@H](COC(=O)Nc1cc2ccccc2cn1)CC(=O)OC(C)(C)C.CN[C@H](COC(=O)Nc1cc2ccccc2cn1)CC(=O)OC(C)(C)C.S.S.[CH3-].[Pd]
InChIInChI=1S/C27H31N3O6.C19H25N3O4.CH4.CH3.Pd.2H2S/c1-27(2,3)36-24(31)15-22(30(4)26(33)35-17-19-10-6-5-7-11-19)18-34-25(32)29-23-14-20-12-8-9-13-21(20)16-28-23;1-19(2,3)26-17(23)10-15(20-4)12-25-18(24)22-16-9-13-7-5-6-8-14(13)11-21-16;;;;;/h5-14,16,22H,15,17-18H2,1-4H3,(H,28,29,32);5-9,11,15,20H,10,12H2,1-4H3,(H,21,22,24);1H4;1H3;;2*1H2/q;;;-1;;;/t22-;15-;;;;;/m00...../s1
InChIKeyYJAZPBMNRJDAQY-PHJSPDLBSA-N
MW1058.65 g/mol
LogP9.56
Rot. Bonds14

About tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane

tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane (PubChem CID 158643677) has the molecular formula C48H67N6O10PdS2- and a molecular weight of 1058.65 g/mol. Its IUPAC name is tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane.

Molecular Properties

Compound Nametert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane
PubChem CID158643677
Molecular FormulaC48H67N6O10PdS2-
Molecular Weight1058.65 g/mol
Exact Mass1057.34
IUPAC Nametert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane
SMILESC.CN(C(=O)OCc1ccccc1)[C@H](COC(=O)Nc1cc2ccccc2cn1)CC(=O)OC(C)(C)C.CN[C@H](COC(=O)Nc1cc2ccccc2cn1)CC(=O)OC(C)(C)C.S.S.[CH3-].[Pd]
InChIInChI=1S/C27H31N3O6.C19H25N3O4.CH4.CH3.Pd.2H2S/c1-27(2,3)36-24(31)15-22(30(4)26(33)35-17-19-10-6-5-7-11-19)18-34-25(32)29-23-14-20-12-8-9-13-21(20)16-28-23;1-19(2,3)26-17(23)10-15(20-4)12-25-18(24)22-16-9-13-7-5-6-8-14(13)11-21-16;;;;;/h5-14,16,22H,15,17-18H2,1-4H3,(H,28,29,32);5-9,11,15,20H,10,12H2,1-4H3,(H,21,22,24);1H4;1H3;;2*1H2/q;;;-1;;;/t22-;15-;;;;;/m00...../s1
InChIKeyYJAZPBMNRJDAQY-PHJSPDLBSA-N
XLogP9.56
TPSA196.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.65
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[methyl(3-phenylpropanoyl)amino]-3-phenylmethoxypropyl] N-isoquinolin-3-ylcarbamate
CID 153036445
2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
CID 123253820
(2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58901318
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
CID 86714692
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate
CID 140542333
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl N-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]carbamate
CID 167736278
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane?
The IUPAC name of tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane (CID 158643677) is tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane.
What is the SMILES notation for tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane?
The canonical SMILES for tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane is C.CN(C(=O)OCc1ccccc1)[C@H](COC(=O)Nc1cc2ccccc2cn1)CC(=O)OC(C)(C)C.CN[C@H](COC(=O)Nc1cc2ccccc2cn1)CC(=O)OC(C)(C)C.S.S.[CH3-].[Pd].
What is the InChIKey of tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane?
The InChIKey is YJAZPBMNRJDAQY-PHJSPDLBSA-N. The full InChI is InChI=1S/C27H31N3O6.C19H25N3O4.CH4.CH3.Pd.2H2S/c1-27(2,3)36-24(31)15-22(30(4)26(33)35-17-19-10-6-5-7-11-19)18-34-25(32)29-23-14-20-12-8-9-13-21(20)16-28-23;1-19(2,3)26-17(23)10-15(20-4)12-25-18(24)22-16-9-13-7-5-6-8-14(13)11-21-16;;;;;/h5-14,16,22H,15,17-18H2,1-4H3,(H,28,29,32);5-9,11,15,20H,10,12H2,1-4H3,(H,21,22,24);1H4;1H3;;2*1H2/q;;;-1;;;/t22-;15-;;;;;/m00...../s1.
What are the key properties of tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane?
tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane has a molecular weight of 1058.65 g/mol, XLogP of 9.56, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-(methylamino)butanoate;tert-butyl (3S)-4-(isoquinolin-3-ylcarbamoyloxy)-3-[methyl(phenylmethoxycarbonyl)amino]butanoate;carbanide;methane;palladium;sulfane is sourced from PubChem (CID 158643677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).