(2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide

C29H42ClN3O4Si — CID 158920583

IUPAC(2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide
SMILESCCC(=O)CN(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)[C@H](CCC(N)=O)NCl
InChIInChI=1S/C29H42ClN3O4Si/c1-5-23(34)22-33(28(36)26(32-30)18-19-27(31)35)20-12-13-21-37-38(29(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,26,32H,5,12-13,18-22H2,1-4H3,(H2,31,35)/t26-/m0/s1
InChIKeyGMZBEDFOUXPLEM-SANMLTNESA-N
MW560.21 g/mol
LogP3.53
Rot. Bonds16

About (2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide

(2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide (PubChem CID 158920583) has the molecular formula C29H42ClN3O4Si and a molecular weight of 560.21 g/mol. Its IUPAC name is (2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide.

Molecular Properties

Compound Name(2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide
PubChem CID158920583
Molecular FormulaC29H42ClN3O4Si
Molecular Weight560.21 g/mol
Exact Mass559.26
IUPAC Name(2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide
SMILESCCC(=O)CN(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)[C@H](CCC(N)=O)NCl
InChIInChI=1S/C29H42ClN3O4Si/c1-5-23(34)22-33(28(36)26(32-30)18-19-27(31)35)20-12-13-21-37-38(29(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,26,32H,5,12-13,18-22H2,1-4H3,(H2,31,35)/t26-/m0/s1
InChIKeyGMZBEDFOUXPLEM-SANMLTNESA-N
XLogP3.53
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.21
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide?
The IUPAC name of (2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide (CID 158920583) is (2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide.
What is the SMILES notation for (2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide?
The canonical SMILES for (2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide is CCC(=O)CN(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)[C@H](CCC(N)=O)NCl.
What is the InChIKey of (2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide?
The InChIKey is GMZBEDFOUXPLEM-SANMLTNESA-N. The full InChI is InChI=1S/C29H42ClN3O4Si/c1-5-23(34)22-33(28(36)26(32-30)18-19-27(31)35)20-12-13-21-37-38(29(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,26,32H,5,12-13,18-22H2,1-4H3,(H2,31,35)/t26-/m0/s1.
What are the key properties of (2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide?
(2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide has a molecular weight of 560.21 g/mol, XLogP of 3.53, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-(chloroamino)-N-(2-oxobutyl)pentanediamide is sourced from PubChem (CID 158920583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).