benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H31N3O6S — CID 6479818

IUPACbenzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(=O)CCC(/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H31N3O6S/c30-27(33)17-16-24(18-19-39(36,37)25-14-8-3-9-15-25)31-28(34)26(20-22-10-4-1-5-11-22)32-29(35)38-21-23-12-6-2-7-13-23/h1-15,18-19,24,26H,16-17,20-21H2,(H2,30,33)(H,31,34)(H,32,35)/b19-18+/t24?,26-/m0/s1
InChIKeyKVVSAASHRNEHPB-ZKKGZLAZSA-N
MW549.65 g/mol
LogP3.26
Rot. Bonds13

About benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 6479818) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID6479818
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC Namebenzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(=O)CCC(/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H31N3O6S/c30-27(33)17-16-24(18-19-39(36,37)25-14-8-3-9-15-25)31-28(34)26(20-22-10-4-1-5-11-22)32-29(35)38-21-23-12-6-2-7-13-23/h1-15,18-19,24,26H,16-17,20-21H2,(H2,30,33)(H,31,34)(H,32,35)/b19-18+/t24?,26-/m0/s1
InChIKeyKVVSAASHRNEHPB-ZKKGZLAZSA-N
XLogP3.26
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(S)-1-((S)-1-Benzyl-2-oxo-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 455772
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(5S,6R)-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate
CID 9933804
[(S)-1-((2S,3R)-2-Benzenesulfonyl-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 10346121
[(S)-1-((3R,4S)-2-Oxo-4-phenylsulfanyl-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 10457653
[1-(1-Formyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester(Cbz-Phe-Phe-CHO)
CID 44342482
Cbz-Ile-Phe-Ala-LeuVSMe
CID 11534772
Cbz-Ile-hPhe-Ala-LeuVSMe
CID 11714476
{1-[1-Benzyl-2-oxo-3-(3-phenyl-propylsulfanyl)-propylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 11071803
benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 137647008
benzyl N-[(2S)-1-oxo-3-phenylsulfanyl-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]carbamate
CID 168282671
benzyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 168289684
Benzyl (S)-4-methyl-1-((S)-4-methyl-1-((S,E)-5-methyl-1-(methylsulfonyl)hex-1-en-3-ylamino)-1-oxopentan-2-ylamino)-1-oxopentan-2-ylcarbamate
CID 5497183

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 6479818) is benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is NC(=O)CCC(/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is KVVSAASHRNEHPB-ZKKGZLAZSA-N. The full InChI is InChI=1S/C29H31N3O6S/c30-27(33)17-16-24(18-19-39(36,37)25-14-8-3-9-15-25)31-28(34)26(20-22-10-4-1-5-11-22)32-29(35)38-21-23-12-6-2-7-13-23/h1-15,18-19,24,26H,16-17,20-21H2,(H2,30,33)(H,31,34)(H,32,35)/b19-18+/t24?,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 549.65 g/mol, XLogP of 3.26, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 6479818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).