benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate

C21H22N6O4 — CID 22473141

IUPACbenzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC(Cc1ccccc1)C(=O)Cn1cnnn1
InChIInChI=1S/C21H22N6O4/c28-19(13-27-15-23-25-26-27)18(11-16-7-3-1-4-8-16)24-20(29)12-22-21(30)31-14-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2,(H,22,30)(H,24,29)
InChIKeyAJKADQAVDWTJBB-UHFFFAOYSA-N
MW422.45 g/mol
LogP0.90
Rot. Bonds10

About benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate

benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate (PubChem CID 22473141) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate
PubChem CID22473141
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Namebenzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC(Cc1ccccc1)C(=O)Cn1cnnn1
InChIInChI=1S/C21H22N6O4/c28-19(13-27-15-23-25-26-27)18(11-16-7-3-1-4-8-16)24-20(29)12-22-21(30)31-14-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2,(H,22,30)(H,24,29)
InChIKeyAJKADQAVDWTJBB-UHFFFAOYSA-N
XLogP0.90
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791306
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
ethyl (2S)-3-phenyl-2-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 94660700
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl N-[2-[[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 11146013
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 98513238
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate (CID 22473141) is benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NC(Cc1ccccc1)C(=O)Cn1cnnn1.
What is the InChIKey of benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate?
The InChIKey is AJKADQAVDWTJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c28-19(13-27-15-23-25-26-27)18(11-16-7-3-1-4-8-16)24-20(29)12-22-21(30)31-14-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2,(H,22,30)(H,24,29).
What are the key properties of benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate?
benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate has a molecular weight of 422.45 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-2-[[3-oxo-1-phenyl-4-(tetrazol-1-yl)butan-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 22473141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).