tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate

C37H50N2O5Si — CID 154108114

IUPACtert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
SMILESC[C@H]1C(=O)N([C@@H](CCOCc2ccccc2)C(O[SiH2]C(C)(C)C)(c2ccccc2)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H50N2O5Si/c1-28-33(40)39(25-24-38(28)34(41)43-35(2,3)4)32(23-26-42-27-29-17-11-8-12-18-29)37(44-45-36(5,6)7,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,28,32H,23-27,45H2,1-7H3/t28-,32-/m0/s1
InChIKeyDBVHJZSQJPJFQP-IUDBTDONSA-N
MW630.90 g/mol
LogP6.69
Rot. Bonds11

About tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 154108114) has the molecular formula C37H50N2O5Si and a molecular weight of 630.90 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
PubChem CID154108114
Molecular FormulaC37H50N2O5Si
Molecular Weight630.90 g/mol
Exact Mass630.35
IUPAC Nametert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
SMILESC[C@H]1C(=O)N([C@@H](CCOCc2ccccc2)C(O[SiH2]C(C)(C)C)(c2ccccc2)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H50N2O5Si/c1-28-33(40)39(25-24-38(28)34(41)43-35(2,3)4)32(23-26-42-27-29-17-11-8-12-18-29)37(44-45-36(5,6)7,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,28,32H,23-27,45H2,1-7H3/t28-,32-/m0/s1
InChIKeyDBVHJZSQJPJFQP-IUDBTDONSA-N
XLogP6.69
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

CID 67080578
CID 67080578
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate (CID 154108114) is tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate is C[C@H]1C(=O)N([C@@H](CCOCc2ccccc2)C(O[SiH2]C(C)(C)C)(c2ccccc2)c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
The InChIKey is DBVHJZSQJPJFQP-IUDBTDONSA-N. The full InChI is InChI=1S/C37H50N2O5Si/c1-28-33(40)39(25-24-38(28)34(41)43-35(2,3)4)32(23-26-42-27-29-17-11-8-12-18-29)37(44-45-36(5,6)7,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,28,32H,23-27,45H2,1-7H3/t28-,32-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 630.90 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 154108114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).