tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate

C26H53N3O4Si — CID 18603362

IUPACtert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C26H53N3O4Si/c1-19(2)17-29(23(27)30)18-22(33-34(9,10)26(6,7)8)21(16-20-14-12-11-13-15-20)28-24(31)32-25(3,4)5/h19-22H,11-18H2,1-10H3,(H2,27,30)(H,28,31)/t21-,22+/m0/s1
InChIKeyHLPMTVODMJUJTR-FCHUYYIVSA-N
MW499.81 g/mol
LogP6.28
Rot. Bonds10

About tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate (PubChem CID 18603362) has the molecular formula C26H53N3O4Si and a molecular weight of 499.81 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate
PubChem CID18603362
Molecular FormulaC26H53N3O4Si
Molecular Weight499.81 g/mol
Exact Mass499.38
IUPAC Nametert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C26H53N3O4Si/c1-19(2)17-29(23(27)30)18-22(33-34(9,10)26(6,7)8)21(16-20-14-12-11-13-15-20)28-24(31)32-25(3,4)5/h19-22H,11-18H2,1-10H3,(H2,27,30)(H,28,31)/t21-,22+/m0/s1
InChIKeyHLPMTVODMJUJTR-FCHUYYIVSA-N
XLogP6.28
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.81
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate (CID 18603362) is tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate?
The InChIKey is HLPMTVODMJUJTR-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H53N3O4Si/c1-19(2)17-29(23(27)30)18-22(33-34(9,10)26(6,7)8)21(16-20-14-12-11-13-15-20)28-24(31)32-25(3,4)5/h19-22H,11-18H2,1-10H3,(H2,27,30)(H,28,31)/t21-,22+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate has a molecular weight of 499.81 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate is sourced from PubChem (CID 18603362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).