tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

C44H68N4O7Si — CID 67875218

IUPACtert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(=O)N(C)C)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(=O)CC1
InChIInChI=1S/C44H68N4O7Si/c1-13-30(2)38(41(52)48-25-23-35(49)24-26-48)46-39(50)34(27-32-19-21-33(22-20-32)40(51)47(9)10)29-37(55-56(11,12)44(6,7)8)36(28-31-17-15-14-16-18-31)45-42(53)54-43(3,4)5/h14-22,30,34,36-38H,13,23-29H2,1-12H3,(H,45,53)(H,46,50)/t30-,34+,36-,37-,38-/m0/s1
InChIKeyGWSUEFQFKMPELD-BCNOUTGBSA-N
MW793.13 g/mol
LogP7.19
Rot. Bonds16

About tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 67875218) has the molecular formula C44H68N4O7Si and a molecular weight of 793.13 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID67875218
Molecular FormulaC44H68N4O7Si
Molecular Weight793.13 g/mol
Exact Mass792.49
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(=O)N(C)C)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(=O)CC1
InChIInChI=1S/C44H68N4O7Si/c1-13-30(2)38(41(52)48-25-23-35(49)24-26-48)46-39(50)34(27-32-19-21-33(22-20-32)40(51)47(9)10)29-37(55-56(11,12)44(6,7)8)36(28-31-17-15-14-16-18-31)45-42(53)54-43(3,4)5/h14-22,30,34,36-38H,13,23-29H2,1-12H3,(H,45,53)(H,46,50)/t30-,34+,36-,37-,38-/m0/s1
InChIKeyGWSUEFQFKMPELD-BCNOUTGBSA-N
XLogP7.19
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.13
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
tert-butyl N-[(2S,3R,5S)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S)-3-methyl-1-oxo-1-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875061
4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 19037435
tert-butyl N-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-[[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875228
tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate
CID 173362190
2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
CID 19037389
tert-butyl N-[(2S,3R,5S)-5-benzyl-6-[[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875144
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid
CID 54130199
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479288
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S,3S)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 15693472
tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875108

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 67875218) is tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(=O)N(C)C)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(=O)CC1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is GWSUEFQFKMPELD-BCNOUTGBSA-N. The full InChI is InChI=1S/C44H68N4O7Si/c1-13-30(2)38(41(52)48-25-23-35(49)24-26-48)46-39(50)34(27-32-19-21-33(22-20-32)40(51)47(9)10)29-37(55-56(11,12)44(6,7)8)36(28-31-17-15-14-16-18-31)45-42(53)54-43(3,4)5/h14-22,30,34,36-38H,13,23-29H2,1-12H3,(H,45,53)(H,46,50)/t30-,34+,36-,37-,38-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 793.13 g/mol, XLogP of 7.19, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 67875218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).