butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride

C30H46ClN3O4Si — CID 66855975

IUPACbutyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.Cl
InChIInChI=1S/C30H45N3O4Si.ClH/c1-5-6-23-36-29(35)33-21-19-32(20-22-33)28(34)27(31)18-13-24-37-38(30(2,3)4,25-14-9-7-10-15-25)26-16-11-8-12-17-26;/h7-12,14-17,27H,5-6,13,18-24,31H2,1-4H3;1H/t27-;/m0./s1
InChIKeyXKOQGGWAUXVLQI-YCBFMBTMSA-N
MW576.25 g/mol
LogP4.17
Rot. Bonds11

About butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride

butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 66855975) has the molecular formula C30H46ClN3O4Si and a molecular weight of 576.25 g/mol. Its IUPAC name is butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride
PubChem CID66855975
Molecular FormulaC30H46ClN3O4Si
Molecular Weight576.25 g/mol
Exact Mass575.29
IUPAC Namebutyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.Cl
InChIInChI=1S/C30H45N3O4Si.ClH/c1-5-6-23-36-29(35)33-21-19-32(20-22-33)28(34)27(31)18-13-24-37-38(30(2,3)4,25-14-9-7-10-15-25)26-16-11-8-12-17-26;/h7-12,14-17,27H,5-6,13,18-24,31H2,1-4H3;1H/t27-;/m0./s1
InChIKeyXKOQGGWAUXVLQI-YCBFMBTMSA-N
XLogP4.17
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.25
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride (CID 66855975) is butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride is CCCCOC(=O)N1CCN(C(=O)[C@@H](N)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.Cl.
What is the InChIKey of butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is XKOQGGWAUXVLQI-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H45N3O4Si.ClH/c1-5-6-23-36-29(35)33-21-19-32(20-22-33)28(34)27(31)18-13-24-37-38(30(2,3)4,25-14-9-7-10-15-25)26-16-11-8-12-17-26;/h7-12,14-17,27H,5-6,13,18-24,31H2,1-4H3;1H/t27-;/m0./s1.
What are the key properties of butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride?
butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 576.25 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 66855975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).