5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide

C22H26N6O3 — CID 173109349

IUPAC5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide
SMILESNC(=O)CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CCO
InChIInChI=1S/C22H26N6O3/c23-20(30)7-3-4-13-28(21(31)12-14-29)15-16-8-10-17(11-9-16)18-5-1-2-6-19(18)22-24-26-27-25-22/h1-2,5-6,8-11,29H,3-4,7,12-15H2,(H2,23,30)(H,24,25,26,27)
InChIKeyYTQHYHJCHAWJGP-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.90
Rot. Bonds11

About 5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide

5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide (PubChem CID 173109349) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide.

Molecular Properties

Compound Name5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide
PubChem CID173109349
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide
SMILESNC(=O)CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CCO
InChIInChI=1S/C22H26N6O3/c23-20(30)7-3-4-13-28(21(31)12-14-29)15-16-8-10-17(11-9-16)18-5-1-2-6-19(18)22-24-26-27-25-22/h1-2,5-6,8-11,29H,3-4,7,12-15H2,(H2,23,30)(H,24,25,26,27)
InChIKeyYTQHYHJCHAWJGP-UHFFFAOYSA-N
XLogP1.90
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid
CID 139644262
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 91257594
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea
CID 19024464
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 139644289
2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
CID 87115442
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 73053577

Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide?
The IUPAC name of 5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide (CID 173109349) is 5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide.
What is the SMILES notation for 5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide?
The canonical SMILES for 5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide is NC(=O)CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CCO.
What is the InChIKey of 5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide?
The InChIKey is YTQHYHJCHAWJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c23-20(30)7-3-4-13-28(21(31)12-14-29)15-16-8-10-17(11-9-16)18-5-1-2-6-19(18)22-24-26-27-25-22/h1-2,5-6,8-11,29H,3-4,7,12-15H2,(H2,23,30)(H,24,25,26,27).
What are the key properties of 5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide?
5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide has a molecular weight of 422.49 g/mol, XLogP of 1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide is sourced from PubChem (CID 173109349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).