benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H36N2O5S — CID 85183791

IUPACbenzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)NC(C=CS(=O)(=O)Cc1ccccc1)CCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H36N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,23-24,32-33H,21-22,25-27H2,(H,36,38)(H,37,39)
InChIKeyOIQDWDGBTYLOJH-UHFFFAOYSA-N
MW596.75 g/mol
LogP5.77
Rot. Bonds14

About benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 85183791) has the molecular formula C35H36N2O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID85183791
Molecular FormulaC35H36N2O5S
Molecular Weight596.75 g/mol
Exact Mass596.23
IUPAC Namebenzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)NC(C=CS(=O)(=O)Cc1ccccc1)CCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H36N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,23-24,32-33H,21-22,25-27H2,(H,36,38)(H,37,39)
InChIKeyOIQDWDGBTYLOJH-UHFFFAOYSA-N
XLogP5.77
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate
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benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(4-hydroxyphenyl) (E,3S)-5-methyl-3-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]hex-1-ene-1-sulfonate
CID 102006509
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
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benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
CID 155556968
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-7-(naphthalen-1-ylsulfonylamino)hept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 73293367

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 85183791) is benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(=O)NC(C=CS(=O)(=O)Cc1ccccc1)CCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OIQDWDGBTYLOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,23-24,32-33H,21-22,25-27H2,(H,36,38)(H,37,39).
What are the key properties of benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 596.75 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 85183791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).