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

C49H72N4O7Si — CID 173362199

IUPACbenzyl 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
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H]([C@@H](NC(=O)OC(C)(C)C)C(O[SiH](C)C)c1ccccc1)C(C)(C)C)C(=O)N1CCC(N(C)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C49H72N4O7Si/c1-34(2)41(45(55)53-29-27-39(28-30-53)52(9)47(57)58-33-36-23-17-13-18-24-36)50-44(54)38(31-35-21-15-12-16-22-35)32-40(48(3,4)5)42(51-46(56)59-49(6,7)8)43(60-61(10)11)37-25-19-14-20-26-37/h12-26,34,38-43,61H,27-33H2,1-11H3,(H,50,54)(H,51,56)/t38-,40-,41+,42-,43?/m1/s1
InChIKeyFBBXJUOEWLQZFQ-MZJSKUKWSA-N
MW857.22 g/mol
LogP8.93
Rot. Bonds17

About 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

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 (PubChem CID 173362199) has the molecular formula C49H72N4O7Si and a molecular weight of 857.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID173362199
Molecular FormulaC49H72N4O7Si
Molecular Weight857.22 g/mol
Exact Mass856.52
IUPAC Namebenzyl 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
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H]([C@@H](NC(=O)OC(C)(C)C)C(O[SiH](C)C)c1ccccc1)C(C)(C)C)C(=O)N1CCC(N(C)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C49H72N4O7Si/c1-34(2)41(45(55)53-29-27-39(28-30-53)52(9)47(57)58-33-36-23-17-13-18-24-36)50-44(54)38(31-35-21-15-12-16-22-35)32-40(48(3,4)5)42(51-46(56)59-49(6,7)8)43(60-61(10)11)37-25-19-14-20-26-37/h12-26,34,38-43,61H,27-33H2,1-11H3,(H,50,54)(H,51,56)/t38-,40-,41+,42-,43?/m1/s1
InChIKeyFBBXJUOEWLQZFQ-MZJSKUKWSA-N
XLogP8.93
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.22
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[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
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
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-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
benzyl N-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamate
CID 178100467
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
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)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
benzyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoate
CID 11059968

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H]([C@@H](NC(=O)OC(C)(C)C)C(O[SiH](C)C)c1ccccc1)C(C)(C)C)C(=O)N1CCC(N(C)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is FBBXJUOEWLQZFQ-MZJSKUKWSA-N. The full InChI is InChI=1S/C49H72N4O7Si/c1-34(2)41(45(55)53-29-27-39(28-30-53)52(9)47(57)58-33-36-23-17-13-18-24-36)50-44(54)38(31-35-21-15-12-16-22-35)32-40(48(3,4)5)42(51-46(56)59-49(6,7)8)43(60-61(10)11)37-25-19-14-20-26-37/h12-26,34,38-43,61H,27-33H2,1-11H3,(H,50,54)(H,51,56)/t38-,40-,41+,42-,43?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 857.22 g/mol, XLogP of 8.93, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173362199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).