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

C31H43N3O6S — CID 10210470

IUPACbenzyl 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
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(/C=C/S(C)(=O)=O)Cc1ccccc1
InChIInChI=1S/C31H43N3O6S/c1-22(2)18-27(29(35)32-26(16-17-41(5,38)39)20-24-12-8-6-9-13-24)33-30(36)28(19-23(3)4)34-31(37)40-21-25-14-10-7-11-15-25/h6-17,22-23,26-28H,18-21H2,1-5H3,(H,32,35)(H,33,36)(H,34,37)/b17-16+
InChIKeyKTSLVKLYMALTKK-WUKNDPDISA-N
MW585.77 g/mol
LogP4.14
Rot. Bonds15

About 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

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 (PubChem CID 10210470) has the molecular formula C31H43N3O6S and a molecular weight of 585.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID10210470
Molecular FormulaC31H43N3O6S
Molecular Weight585.77 g/mol
Exact Mass585.29
IUPAC Namebenzyl 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
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(/C=C/S(C)(=O)=O)Cc1ccccc1
InChIInChI=1S/C31H43N3O6S/c1-22(2)18-27(29(35)32-26(16-17-41(5,38)39)20-24-12-8-6-9-13-24)33-30(36)28(19-23(3)4)34-31(37)40-21-25-14-10-7-11-15-25/h6-17,22-23,26-28H,18-21H2,1-5H3,(H,32,35)(H,33,36)(H,34,37)/b17-16+
InChIKeyKTSLVKLYMALTKK-WUKNDPDISA-N
XLogP4.14
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.77
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
(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
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
CID 67335724
CID 67335724
2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene
CID 67334740
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 69321196
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(/C=C/S(C)(=O)=O)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is KTSLVKLYMALTKK-WUKNDPDISA-N. The full InChI is InChI=1S/C31H43N3O6S/c1-22(2)18-27(29(35)32-26(16-17-41(5,38)39)20-24-12-8-6-9-13-24)33-30(36)28(19-23(3)4)34-31(37)40-21-25-14-10-7-11-15-25/h6-17,22-23,26-28H,18-21H2,1-5H3,(H,32,35)(H,33,36)(H,34,37)/b17-16+.
What are the key properties of 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?
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 has a molecular weight of 585.77 g/mol, XLogP of 4.14, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10210470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).