butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate

C35H53N3O6Si — CID 66854356

IUPACbutyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H53N3O6Si/c1-8-9-26-42-33(41)38-24-22-37(23-25-38)31(39)30(36-32(40)44-34(2,3)4)21-16-27-43-45(35(5,6)7,28-17-12-10-13-18-28)29-19-14-11-15-20-29/h10-15,17-20,30H,8-9,16,21-27H2,1-7H3,(H,36,40)/t30-/m0/s1
InChIKeyHFIZHBMHUMVOSL-PMERELPUSA-N
MW639.91 g/mol
LogP5.32
Rot. Bonds12

About butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate (PubChem CID 66854356) has the molecular formula C35H53N3O6Si and a molecular weight of 639.91 g/mol. Its IUPAC name is butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate
PubChem CID66854356
Molecular FormulaC35H53N3O6Si
Molecular Weight639.91 g/mol
Exact Mass639.37
IUPAC Namebutyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H53N3O6Si/c1-8-9-26-42-33(41)38-24-22-37(23-25-38)31(39)30(36-32(40)44-34(2,3)4)21-16-27-43-45(35(5,6)7,28-17-12-10-13-18-28)29-19-14-11-15-20-29/h10-15,17-20,30H,8-9,16,21-27H2,1-7H3,(H,36,40)/t30-/m0/s1
InChIKeyHFIZHBMHUMVOSL-PMERELPUSA-N
XLogP5.32
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.91
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate (CID 66854356) is butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate?
The InChIKey is HFIZHBMHUMVOSL-PMERELPUSA-N. The full InChI is InChI=1S/C35H53N3O6Si/c1-8-9-26-42-33(41)38-24-22-37(23-25-38)31(39)30(36-32(40)44-34(2,3)4)21-16-27-43-45(35(5,6)7,28-17-12-10-13-18-28)29-19-14-11-15-20-29/h10-15,17-20,30H,8-9,16,21-27H2,1-7H3,(H,36,40)/t30-/m0/s1.
What are the key properties of butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate?
butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 639.91 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66854356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).