(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide

C30H43ClN2O2Si — CID 58139540

IUPAC(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide
SMILESC/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](N)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H43ClN2O2Si/c1-23(31)20-21-24(15-14-22-33-28(34)27(32)29(2,3)4)35-36(30(5,6)7,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-14,16-20,22,24,27H,15,21,32H2,1-7H3,(H,33,34)/b22-14-,23-20+/t24-,27-/m1/s1
InChIKeyCFMJMILVGXRWPV-HAIZLROSSA-N
MW527.23 g/mol
LogP5.86
Rot. Bonds10

About (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide (PubChem CID 58139540) has the molecular formula C30H43ClN2O2Si and a molecular weight of 527.23 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide
PubChem CID58139540
Molecular FormulaC30H43ClN2O2Si
Molecular Weight527.23 g/mol
Exact Mass526.28
IUPAC Name(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide
SMILESC/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](N)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H43ClN2O2Si/c1-23(31)20-21-24(15-14-22-33-28(34)27(32)29(2,3)4)35-36(30(5,6)7,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-14,16-20,22,24,27H,15,21,32H2,1-7H3,(H,33,34)/b22-14-,23-20+/t24-,27-/m1/s1
InChIKeyCFMJMILVGXRWPV-HAIZLROSSA-N
XLogP5.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.23
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide (CID 58139540) is (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide is C/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](N)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide?
The InChIKey is CFMJMILVGXRWPV-HAIZLROSSA-N. The full InChI is InChI=1S/C30H43ClN2O2Si/c1-23(31)20-21-24(15-14-22-33-28(34)27(32)29(2,3)4)35-36(30(5,6)7,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-14,16-20,22,24,27H,15,21,32H2,1-7H3,(H,33,34)/b22-14-,23-20+/t24-,27-/m1/s1.
What are the key properties of (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide has a molecular weight of 527.23 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 58139540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).