4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid

C34H50N4O7Si — CID 175395738

IUPAC4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N2CCN(CCCO[Si](C)(C)C(C)(C)C)CC2=O)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H50N4O7Si/c1-33(2,3)45-32(43)36-28(30(40)35-26-14-12-25(13-15-26)31(41)42)22-24-10-16-27(17-11-24)38-20-19-37(23-29(38)39)18-9-21-44-46(7,8)34(4,5)6/h10-17,28H,9,18-23H2,1-8H3,(H,35,40)(H,36,43)(H,41,42)/t28-/m0/s1
InChIKeyWXDYBLRTFDOXEG-NDEPHWFRSA-N
MW654.88 g/mol
LogP5.52
Rot. Bonds12

About 4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid

4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid (PubChem CID 175395738) has the molecular formula C34H50N4O7Si and a molecular weight of 654.88 g/mol. Its IUPAC name is 4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
PubChem CID175395738
Molecular FormulaC34H50N4O7Si
Molecular Weight654.88 g/mol
Exact Mass654.34
IUPAC Name4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N2CCN(CCCO[Si](C)(C)C(C)(C)C)CC2=O)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H50N4O7Si/c1-33(2,3)45-32(43)36-28(30(40)35-26-14-12-25(13-15-26)31(41)42)22-24-10-16-27(17-11-24)38-20-19-37(23-29(38)39)18-9-21-44-46(7,8)34(4,5)6/h10-17,28H,9,18-23H2,1-8H3,(H,35,40)(H,36,43)(H,41,42)/t28-/m0/s1
InChIKeyWXDYBLRTFDOXEG-NDEPHWFRSA-N
XLogP5.52
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid
CID 175395638
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate
CID 175509877
4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
CID 175395740
4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514016
4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
CID 163394557
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl (2S)-3-[4-[(2S)-2-hydroxy-4-(3-methoxypropyl)piperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156748352
tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91607496
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
tert-butyl N-[[4-[[1-oxo-3-[4-[4-(3-oxomorpholin-4-yl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123339344

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid (CID 175395738) is 4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N2CCN(CCCO[Si](C)(C)C(C)(C)C)CC2=O)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
The InChIKey is WXDYBLRTFDOXEG-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H50N4O7Si/c1-33(2,3)45-32(43)36-28(30(40)35-26-14-12-25(13-15-26)31(41)42)22-24-10-16-27(17-11-24)38-20-19-37(23-29(38)39)18-9-21-44-46(7,8)34(4,5)6/h10-17,28H,9,18-23H2,1-8H3,(H,35,40)(H,36,43)(H,41,42)/t28-/m0/s1.
What are the key properties of 4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid has a molecular weight of 654.88 g/mol, XLogP of 5.52, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxopiperazin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 175395738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).