benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate

C44H60N4O7 — CID 67875055

IUPACbenzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(C(=O)C(NC(=O)C(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)CC1
InChIInChI=1S/C44H60N4O7/c1-7-48(43(53)54-30-34-21-15-10-16-22-34)36-23-25-47(26-24-36)41(51)39(31(2)3)46-40(50)35(27-32-17-11-8-12-18-32)29-38(49)37(28-33-19-13-9-14-20-33)45-42(52)55-44(4,5)6/h8-22,31,35-39,49H,7,23-30H2,1-6H3,(H,45,52)(H,46,50)
InChIKeyNCLHDGIYIIZPIT-UHFFFAOYSA-N
MW756.99 g/mol
LogP6.52
Rot. Bonds16

About benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate

benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate (PubChem CID 67875055) has the molecular formula C44H60N4O7 and a molecular weight of 756.99 g/mol. Its IUPAC name is benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate
PubChem CID67875055
Molecular FormulaC44H60N4O7
Molecular Weight756.99 g/mol
Exact Mass756.45
IUPAC Namebenzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(C(=O)C(NC(=O)C(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)CC1
InChIInChI=1S/C44H60N4O7/c1-7-48(43(53)54-30-34-21-15-10-16-22-34)36-23-25-47(26-24-36)41(51)39(31(2)3)46-40(50)35(27-32-17-11-8-12-18-32)29-38(49)37(28-33-19-13-9-14-20-33)45-42(52)55-44(4,5)6/h8-22,31,35-39,49H,7,23-30H2,1-6H3,(H,45,52)(H,46,50)
InChIKeyNCLHDGIYIIZPIT-UHFFFAOYSA-N
XLogP6.52
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.99
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate with MolForge

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Related Compounds

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-[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
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
[(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
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
butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875176
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
CID 54182306
tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
CID 57325078

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate?
The IUPAC name of 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) is benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)C1CCN(C(=O)C(NC(=O)C(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)CC1.
What is the InChIKey of benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate?
The InChIKey is NCLHDGIYIIZPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N4O7/c1-7-48(43(53)54-30-34-21-15-10-16-22-34)36-23-25-47(26-24-36)41(51)39(31(2)3)46-40(50)35(27-32-17-11-8-12-18-32)29-38(49)37(28-33-19-13-9-14-20-33)45-42(52)55-44(4,5)6/h8-22,31,35-39,49H,7,23-30H2,1-6H3,(H,45,52)(H,46,50).
What are the key properties of benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate?
benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate has a molecular weight of 756.99 g/mol, XLogP of 6.52, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 67875055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).