2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid

C23H27N7O3S — CID 139644262

IUPAC2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=S)N(CC(N)=O)CC(=O)O
InChIInChI=1S/C23H27N7O3S/c1-2-3-12-29(23(34)30(14-20(24)31)15-21(32)33)13-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22-25-27-28-26-22/h4-11H,2-3,12-15H2,1H3,(H2,24,31)(H,32,33)(H,25,26,27,28)
InChIKeyYDLYIYKSULORJV-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.29
Rot. Bonds11

About 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid (PubChem CID 139644262) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid
PubChem CID139644262
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=S)N(CC(N)=O)CC(=O)O
InChIInChI=1S/C23H27N7O3S/c1-2-3-12-29(23(34)30(14-20(24)31)15-21(32)33)13-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22-25-27-28-26-22/h4-11H,2-3,12-15H2,1H3,(H2,24,31)(H,32,33)(H,25,26,27,28)
InChIKeyYDLYIYKSULORJV-UHFFFAOYSA-N
XLogP2.29
TPSA141.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid with MolForge

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Related Compounds

1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 139644289
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139633021
5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide
CID 173109349
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea
CID 19024464
5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-ethylimidazole-4-carboxylic acid
CID 67820583

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid (CID 139644262) is 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=S)N(CC(N)=O)CC(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid?
The InChIKey is YDLYIYKSULORJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-2-3-12-29(23(34)30(14-20(24)31)15-21(32)33)13-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22-25-27-28-26-22/h4-11H,2-3,12-15H2,1H3,(H2,24,31)(H,32,33)(H,25,26,27,28).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid has a molecular weight of 481.58 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid is sourced from PubChem (CID 139644262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).