ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate

C33H45N3O3SSi — CID 10698683

IUPACethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate
SMILESCCOC(=O)N[C@@H](c1ccccc1)[C@@H](NC(=S)N[C@H](CO[Si](C)(C)C(C)(C)C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C33H45N3O3SSi/c1-7-38-32(37)36-30(27-21-15-10-16-22-27)29(26-19-13-9-14-20-26)35-31(40)34-28(23-25-17-11-8-12-18-25)24-39-41(5,6)33(2,3)4/h8-22,28-30H,7,23-24H2,1-6H3,(H,36,37)(H2,34,35,40)/t28-,29-,30-/m0/s1
InChIKeyNKGFHWYWSAXNDC-DTXPUJKBSA-N
MW591.89 g/mol
LogP7.31
Rot. Bonds12

About ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate

ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate (PubChem CID 10698683) has the molecular formula C33H45N3O3SSi and a molecular weight of 591.89 g/mol. Its IUPAC name is ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate
PubChem CID10698683
Molecular FormulaC33H45N3O3SSi
Molecular Weight591.89 g/mol
Exact Mass591.30
IUPAC Nameethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate
SMILESCCOC(=O)N[C@@H](c1ccccc1)[C@@H](NC(=S)N[C@H](CO[Si](C)(C)C(C)(C)C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C33H45N3O3SSi/c1-7-38-32(37)36-30(27-21-15-10-16-22-27)29(26-19-13-9-14-20-26)35-31(40)34-28(23-25-17-11-8-12-18-25)24-39-41(5,6)33(2,3)4/h8-22,28-30H,7,23-24H2,1-6H3,(H,36,37)(H2,34,35,40)/t28-,29-,30-/m0/s1
InChIKeyNKGFHWYWSAXNDC-DTXPUJKBSA-N
XLogP7.31
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.89
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
benzyl N-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate
CID 159958127
benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate
CID 159958128
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate
CID 10769998
ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate
CID 22066221
[(2R)-2-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 86298691
[2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 11454671

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate?
The IUPAC name of ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate (CID 10698683) is ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate.
What is the SMILES notation for ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate?
The canonical SMILES for ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate is CCOC(=O)N[C@@H](c1ccccc1)[C@@H](NC(=S)N[C@H](CO[Si](C)(C)C(C)(C)C)Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate?
The InChIKey is NKGFHWYWSAXNDC-DTXPUJKBSA-N. The full InChI is InChI=1S/C33H45N3O3SSi/c1-7-38-32(37)36-30(27-21-15-10-16-22-27)29(26-19-13-9-14-20-26)35-31(40)34-28(23-25-17-11-8-12-18-25)24-39-41(5,6)33(2,3)4/h8-22,28-30H,7,23-24H2,1-6H3,(H,36,37)(H2,34,35,40)/t28-,29-,30-/m0/s1.
What are the key properties of ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate?
ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate has a molecular weight of 591.89 g/mol, XLogP of 7.31, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate is sourced from PubChem (CID 10698683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).