tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C37H56IN5O6Si — CID 67959575

IUPACtert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)C(=O)N1CCC[C@@H](C(=O)NCc2cccc(I)c2)N1
InChIInChI=1S/C37H56IN5O6Si/c1-24(2)31(41-35(47)48-36(3,4)5)33(45)40-30(22-25-14-12-17-28(21-25)49-50(9,10)37(6,7)8)34(46)43-19-13-18-29(42-43)32(44)39-23-26-15-11-16-27(38)20-26/h11-12,14-17,20-21,24,29-31,42H,13,18-19,22-23H2,1-10H3,(H,39,44)(H,40,45)(H,41,47)/t29-,30-,31-/m0/s1
InChIKeyCXSNXGAKKCVGOW-CHQNGUEUSA-N
MW821.87 g/mol
LogP6.06
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67959575) has the molecular formula C37H56IN5O6Si and a molecular weight of 821.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67959575
Molecular FormulaC37H56IN5O6Si
Molecular Weight821.87 g/mol
Exact Mass821.30
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)C(=O)N1CCC[C@@H](C(=O)NCc2cccc(I)c2)N1
InChIInChI=1S/C37H56IN5O6Si/c1-24(2)31(41-35(47)48-36(3,4)5)33(45)40-30(22-25-14-12-17-28(21-25)49-50(9,10)37(6,7)8)34(46)43-19-13-18-29(42-43)32(44)39-23-26-15-11-16-27(38)20-26/h11-12,14-17,20-21,24,29-31,42H,13,18-19,22-23H2,1-10H3,(H,39,44)(H,40,45)(H,41,47)/t29-,30-,31-/m0/s1
InChIKeyCXSNXGAKKCVGOW-CHQNGUEUSA-N
XLogP6.06
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.87
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 89388776
tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67959632
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 163448272
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate
CID 175291898
(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide
CID 121479790
methyl (3S)-1-[(2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]diazinane-3-carboxylate
CID 101179015
methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3,3,4,4-tetramethylcyclopentyl)-5-tri(propan-2-yl)silyloxyphenyl]propanoyl]diazinane-3-carboxylate
CID 168856150
(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 67958041
methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 154954503
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate
CID 168856109

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67959575) is tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)C(=O)N1CCC[C@@H](C(=O)NCc2cccc(I)c2)N1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CXSNXGAKKCVGOW-CHQNGUEUSA-N. The full InChI is InChI=1S/C37H56IN5O6Si/c1-24(2)31(41-35(47)48-36(3,4)5)33(45)40-30(22-25-14-12-17-28(21-25)49-50(9,10)37(6,7)8)34(46)43-19-13-18-29(42-43)32(44)39-23-26-15-11-16-27(38)20-26/h11-12,14-17,20-21,24,29-31,42H,13,18-19,22-23H2,1-10H3,(H,39,44)(H,40,45)(H,41,47)/t29-,30-,31-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 821.87 g/mol, XLogP of 6.06, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67959575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).