5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C17H20N6O6 — CID 22614693

IUPAC5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCNC(=O)Cc1nnn(CC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H20N6O6/c1-18-15(25)8-14-20-22-23(21-14)9-13(24)12(7-16(26)27)19-17(28)29-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,18,25)(H,19,28)(H,26,27)
InChIKeyZIFDVCWXOHXGCO-UHFFFAOYSA-N
MW404.38 g/mol
LogP-0.70
Rot. Bonds10

About 5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 22614693) has the molecular formula C17H20N6O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID22614693
Molecular FormulaC17H20N6O6
Molecular Weight404.38 g/mol
Exact Mass404.14
IUPAC Name5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCNC(=O)Cc1nnn(CC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H20N6O6/c1-18-15(25)8-14-20-22-23(21-14)9-13(24)12(7-16(26)27)19-17(28)29-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,18,25)(H,19,28)(H,26,27)
InChIKeyZIFDVCWXOHXGCO-UHFFFAOYSA-N
XLogP-0.70
TPSA165.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 18726066
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651
5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527
5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285477
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336
methyl (2S)-4-[2-[2-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 10623915
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid
CID 70304124
benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18726196
5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride
CID 70089529
tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70088819
5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22881317
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 22614693) is 5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is CNC(=O)Cc1nnn(CC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of 5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is ZIFDVCWXOHXGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O6/c1-18-15(25)8-14-20-22-23(21-14)9-13(24)12(7-16(26)27)19-17(28)29-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,18,25)(H,19,28)(H,26,27).
What are the key properties of 5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 404.38 g/mol, XLogP of -0.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 22614693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).