(2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

C25H31N5O3 — CID 138462673

IUPAC(2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C2=NCN=NN2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C25H31N5O3/c1-4-5-10-22(31)30(23(17(2)3)25(32)33)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)24-26-16-27-29-28-24/h6-9,11-14,17,23H,4-5,10,15-16H2,1-3H3,(H,32,33)(H,26,27,28)/t23-/m0/s1
InChIKeyGWKWLKGBAJDDAI-QHCPKHFHSA-N
MW449.56 g/mol
LogP4.66
Rot. Bonds10

About (2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

(2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 138462673) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
PubChem CID138462673
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C2=NCN=NN2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C25H31N5O3/c1-4-5-10-22(31)30(23(17(2)3)25(32)33)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)24-26-16-27-29-28-24/h6-9,11-14,17,23H,4-5,10,15-16H2,1-3H3,(H,32,33)(H,26,27,28)/t23-/m0/s1
InChIKeyGWKWLKGBAJDDAI-QHCPKHFHSA-N
XLogP4.66
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (CID 138462673) is (2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C2=NCN=NN2)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The InChIKey is GWKWLKGBAJDDAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-4-5-10-22(31)30(23(17(2)3)25(32)33)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)24-26-16-27-29-28-24/h6-9,11-14,17,23H,4-5,10,15-16H2,1-3H3,(H,32,33)(H,26,27,28)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 449.56 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(1,4-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 138462673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).