benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate

C37H63N3O7Si — CID 102092138

IUPACbenzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate
SMILESCC[C@H](C)[C@H]1[C@H](O[C@@H](CC(C)C)C(=O)N(NC(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H63N3O7Si/c1-15-26(6)30-31(33(42)40(30)48(13,14)37(10,11)12)46-29(22-25(4)5)32(41)39(38-35(44)47-36(7,8)9)28(21-24(2)3)34(43)45-23-27-19-17-16-18-20-27/h16-20,24-26,28-31H,15,21-23H2,1-14H3,(H,38,44)/t26-,28-,29-,30-,31-/m0/s1
InChIKeyMCKJWWRSTRYZNF-PZBSVLGOSA-N
MW690.01 g/mol
LogP7.47
Rot. Bonds14

About benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate (PubChem CID 102092138) has the molecular formula C37H63N3O7Si and a molecular weight of 690.01 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate
PubChem CID102092138
Molecular FormulaC37H63N3O7Si
Molecular Weight690.01 g/mol
Exact Mass689.44
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate
SMILESCC[C@H](C)[C@H]1[C@H](O[C@@H](CC(C)C)C(=O)N(NC(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H63N3O7Si/c1-15-26(6)30-31(33(42)40(30)48(13,14)37(10,11)12)46-29(22-25(4)5)32(41)39(38-35(44)47-36(7,8)9)28(21-24(2)3)34(43)45-23-27-19-17-16-18-20-27/h16-20,24-26,28-31H,15,21-23H2,1-14H3,(H,38,44)/t26-,28-,29-,30-,31-/m0/s1
InChIKeyMCKJWWRSTRYZNF-PZBSVLGOSA-N
XLogP7.47
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.01
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate
CID 102123620
benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate
CID 15392000
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate
CID 102123621
benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 15339572
benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate
CID 11165299
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
benzyl (2S)-2-[ethyl-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
CID 67291803
tert-butyl 2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]acetate
CID 11283523
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
CID 151930910
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate (CID 102092138) is benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate is CC[C@H](C)[C@H]1[C@H](O[C@@H](CC(C)C)C(=O)N(NC(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate?
The InChIKey is MCKJWWRSTRYZNF-PZBSVLGOSA-N. The full InChI is InChI=1S/C37H63N3O7Si/c1-15-26(6)30-31(33(42)40(30)48(13,14)37(10,11)12)46-29(22-25(4)5)32(41)39(38-35(44)47-36(7,8)9)28(21-24(2)3)34(43)45-23-27-19-17-16-18-20-27/h16-20,24-26,28-31H,15,21-23H2,1-14H3,(H,38,44)/t26-,28-,29-,30-,31-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate has a molecular weight of 690.01 g/mol, XLogP of 7.47, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate is sourced from PubChem (CID 102092138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).