ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid

C45H49N11O6 — CID 159814505

IUPACethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCc1nnnn1CCC#N.O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCc1nn[nH]n1
InChIInChI=1S/C25H28N6O3.C20H21N5O3/c1-2-34-25(33)18-22(17-19-9-11-21(12-10-19)20-7-4-3-5-8-20)27-24(32)14-13-23-28-29-30-31(23)16-6-15-26;26-19(11-10-18-22-24-25-23-18)21-17(13-20(27)28)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h3-5,7-12,22H,2,6,13-14,16-18H2,1H3,(H,27,32);1-9,17H,10-13H2,(H,21,26)(H,27,28)(H,22,23,24,25)/t22-;17-/m11/s1
InChIKeyNLLDJHWDIGEFOP-XEMJCCGTSA-N
MW839.96 g/mol
LogP4.87
Rot. Bonds21

About ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid

ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid (PubChem CID 159814505) has the molecular formula C45H49N11O6 and a molecular weight of 839.96 g/mol. Its IUPAC name is ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Nameethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid
PubChem CID159814505
Molecular FormulaC45H49N11O6
Molecular Weight839.96 g/mol
Exact Mass839.39
IUPAC Nameethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCc1nnnn1CCC#N.O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCc1nn[nH]n1
InChIInChI=1S/C25H28N6O3.C20H21N5O3/c1-2-34-25(33)18-22(17-19-9-11-21(12-10-19)20-7-4-3-5-8-20)27-24(32)14-13-23-28-29-30-31(23)16-6-15-26;26-19(11-10-18-22-24-25-23-18)21-17(13-20(27)28)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h3-5,7-12,22H,2,6,13-14,16-18H2,1H3,(H,27,32);1-9,17H,10-13H2,(H,21,26)(H,27,28)(H,22,23,24,25)/t22-;17-/m11/s1
InChIKeyNLLDJHWDIGEFOP-XEMJCCGTSA-N
XLogP4.87
TPSA243.65 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.96
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid?
The IUPAC name of ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid (CID 159814505) is ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid.
What is the SMILES notation for ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid?
The canonical SMILES for ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid is CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCc1nnnn1CCC#N.O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCc1nn[nH]n1.
What is the InChIKey of ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid?
The InChIKey is NLLDJHWDIGEFOP-XEMJCCGTSA-N. The full InChI is InChI=1S/C25H28N6O3.C20H21N5O3/c1-2-34-25(33)18-22(17-19-9-11-21(12-10-19)20-7-4-3-5-8-20)27-24(32)14-13-23-28-29-30-31(23)16-6-15-26;26-19(11-10-18-22-24-25-23-18)21-17(13-20(27)28)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h3-5,7-12,22H,2,6,13-14,16-18H2,1H3,(H,27,32);1-9,17H,10-13H2,(H,21,26)(H,27,28)(H,22,23,24,25)/t22-;17-/m11/s1.
What are the key properties of ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid?
ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid has a molecular weight of 839.96 g/mol, XLogP of 4.87, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 159814505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).