5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C22H21N7O5 — CID 18726066

IUPAC5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Cc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C22H21N7O5/c30-18(17(10-21(31)32)25-22(33)34-13-14-6-2-1-3-7-14)12-29-27-20(26-28-29)11-19-23-15-8-4-5-9-16(15)24-19/h1-9,17H,10-13H2,(H,23,24)(H,25,33)(H,31,32)
InChIKeyOTHYRAFKZSHSJX-UHFFFAOYSA-N
MW463.45 g/mol
LogP1.48
Rot. Bonds10

About 5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 18726066) has the molecular formula C22H21N7O5 and a molecular weight of 463.45 g/mol. Its IUPAC name is 5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID18726066
Molecular FormulaC22H21N7O5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Cc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C22H21N7O5/c30-18(17(10-21(31)32)25-22(33)34-13-14-6-2-1-3-7-14)12-29-27-20(26-28-29)11-19-23-15-8-4-5-9-16(15)24-19/h1-9,17H,10-13H2,(H,23,24)(H,25,33)(H,31,32)
InChIKeyOTHYRAFKZSHSJX-UHFFFAOYSA-N
XLogP1.48
TPSA164.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614693
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
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
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-[[3-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methyl]tetrazol-2-yl]pentanoic acid
CID 70304124
5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride
CID 70089529
benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18726196
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131
(2S)-4-[2-(methoxymethyl)tetrazol-5-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21069718
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-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 18726066) is 5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Cc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is OTHYRAFKZSHSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O5/c30-18(17(10-21(31)32)25-22(33)34-13-14-6-2-1-3-7-14)12-29-27-20(26-28-29)11-19-23-15-8-4-5-9-16(15)24-19/h1-9,17H,10-13H2,(H,23,24)(H,25,33)(H,31,32).
What are the key properties of 5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 463.45 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 18726066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).