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

C48H70N4O7Si — CID 67875061

IUPACtert-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
SMILESCC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C48H70N4O7Si/c1-34(2)42(44(54)52-28-26-39(27-29-52)49-45(55)57-33-37-24-18-13-19-25-37)51-43(53)38(30-35-20-14-11-15-21-35)32-41(59-60(9,10)48(6,7)8)40(31-36-22-16-12-17-23-36)50-46(56)58-47(3,4)5/h11-25,34,38-42H,26-33H2,1-10H3,(H,49,55)(H,50,56)(H,51,53)/t38-,40-,41+,42-/m0/s1
InChIKeyYLRITVBCTNNTAD-PENDBQJESA-N
MW843.20 g/mol
LogP8.82
Rot. Bonds17

About 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

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 (PubChem CID 67875061) has the molecular formula C48H70N4O7Si and a molecular weight of 843.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67875061
Molecular FormulaC48H70N4O7Si
Molecular Weight843.20 g/mol
Exact Mass842.50
IUPAC Nametert-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
SMILESCC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C48H70N4O7Si/c1-34(2)42(44(54)52-28-26-39(27-29-52)49-45(55)57-33-37-24-18-13-19-25-37)51-43(53)38(30-35-20-14-11-15-21-35)32-41(59-60(9,10)48(6,7)8)40(31-36-22-16-12-17-23-36)50-46(56)58-47(3,4)5/h11-25,34,38-42H,26-33H2,1-10H3,(H,49,55)(H,50,56)(H,51,53)/t38-,40-,41+,42-/m0/s1
InChIKeyYLRITVBCTNNTAD-PENDBQJESA-N
XLogP8.82
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.20
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-benzyl-3-hydroxy-6-[[3-methyl-1-oxo-1-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875001
(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-[(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
benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate
CID 67875055
tert-butyl N-[5-benzyl-3-hydroxy-6-[[3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875141
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
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
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
2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
CID 19037389
4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 19037435
benzyl N-[1-[(2S)-2-[[(2S,4S,5R)-2-benzyl-4-tert-butyl-6-dimethylsilyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-methylcarbamate
CID 173362199
[(2S)-1-amino-1-oxopropan-2-yl] N-[(2S,3R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate;hydrochloride
CID 67875131

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is YLRITVBCTNNTAD-PENDBQJESA-N. The full InChI is InChI=1S/C48H70N4O7Si/c1-34(2)42(44(54)52-28-26-39(27-29-52)49-45(55)57-33-37-24-18-13-19-25-37)51-43(53)38(30-35-20-14-11-15-21-35)32-41(59-60(9,10)48(6,7)8)40(31-36-22-16-12-17-23-36)50-46(56)58-47(3,4)5/h11-25,34,38-42H,26-33H2,1-10H3,(H,49,55)(H,50,56)(H,51,53)/t38-,40-,41+,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 843.20 g/mol, XLogP of 8.82, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67875061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).