benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate

C29H32N2O3S — CID 142966827

IUPACbenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate
SMILESCCC[C@@H](/C=C/Sc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H32N2O3S/c1-2-12-25(19-20-35-26-17-10-5-11-18-26)30-28(32)27(21-23-13-6-3-7-14-23)31-29(33)34-22-24-15-8-4-9-16-24/h3-11,13-20,25,27H,2,12,21-22H2,1H3,(H,30,32)(H,31,33)/b20-19+/t25-,27-/m0/s1
InChIKeyXIIYKWNCTSNWCB-IIOKCNNOSA-N
MW488.65 g/mol
LogP6.11
Rot. Bonds12

About benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate (PubChem CID 142966827) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate
PubChem CID142966827
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate
SMILESCCC[C@@H](/C=C/Sc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H32N2O3S/c1-2-12-25(19-20-35-26-17-10-5-11-18-26)30-28(32)27(21-23-13-6-3-7-14-23)31-29(33)34-22-24-15-8-4-9-16-24/h3-11,13-20,25,27H,2,12,21-22H2,1H3,(H,30,32)(H,31,33)/b20-19+/t25-,27-/m0/s1
InChIKeyXIIYKWNCTSNWCB-IIOKCNNOSA-N
XLogP6.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

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benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 18711713
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benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(1-oxopentan-2-ylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 53230012
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methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
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benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 85183791
benzyl N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate;dihydroxy(oxo)phosphanium
CID 70147740
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate (CID 142966827) is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate is CCC[C@@H](/C=C/Sc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate?
The InChIKey is XIIYKWNCTSNWCB-IIOKCNNOSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-2-12-25(19-20-35-26-17-10-5-11-18-26)30-28(32)27(21-23-13-6-3-7-14-23)31-29(33)34-22-24-15-8-4-9-16-24/h3-11,13-20,25,27H,2,12,21-22H2,1H3,(H,30,32)(H,31,33)/b20-19+/t25-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 488.65 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 142966827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).