benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate

C20H23N7O5 — CID 18726196

IUPACbenzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Cn2c(=O)ccn(C)c2=O)n1
InChIInChI=1S/C20H23N7O5/c1-3-15(21-19(30)32-13-14-7-5-4-6-8-14)16(28)11-27-23-17(22-24-27)12-26-18(29)9-10-25(2)20(26)31/h4-10,15H,3,11-13H2,1-2H3,(H,21,30)
InChIKeyHXNTZNPZFYQKSO-UHFFFAOYSA-N
MW441.45 g/mol
LogP-0.14
Rot. Bonds9

About benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate

benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate (PubChem CID 18726196) has the molecular formula C20H23N7O5 and a molecular weight of 441.45 g/mol. Its IUPAC name is benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
PubChem CID18726196
Molecular FormulaC20H23N7O5
Molecular Weight441.45 g/mol
Exact Mass441.18
IUPAC Namebenzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Cn2c(=O)ccn(C)c2=O)n1
InChIInChI=1S/C20H23N7O5/c1-3-15(21-19(30)32-13-14-7-5-4-6-8-14)16(28)11-27-23-17(22-24-27)12-26-18(29)9-10-25(2)20(26)31/h4-10,15H,3,11-13H2,1-2H3,(H,21,30)
InChIKeyHXNTZNPZFYQKSO-UHFFFAOYSA-N
XLogP-0.14
TPSA143.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614693
benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18726208
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651
5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 18726066
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791268
methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 10623915
benzyl N-[2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726147
(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21069718
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527
3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107043239
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate (CID 18726196) is benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate is CCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Cn2c(=O)ccn(C)c2=O)n1.
What is the InChIKey of benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate?
The InChIKey is HXNTZNPZFYQKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O5/c1-3-15(21-19(30)32-13-14-7-5-4-6-8-14)16(28)11-27-23-17(22-24-27)12-26-18(29)9-10-25(2)20(26)31/h4-10,15H,3,11-13H2,1-2H3,(H,21,30).
What are the key properties of benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate?
benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate has a molecular weight of 441.45 g/mol, XLogP of -0.14, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 18726196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).