benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate

C31H29ClN4O2S — CID 51341296

IUPACbenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)C(=O)On1nnc2ccccc21
InChIInChI=1S/C31H29ClN4O2S/c1-22-16-18-24(19-17-22)31(23-10-4-3-5-11-23,25-12-6-7-13-26(25)32)33-28(20-21-39-2)30(37)38-36-29-15-9-8-14-27(29)34-35-36/h3-19,28,33H,20-21H2,1-2H3/t28-,31?/m0/s1
InChIKeyGLHUQNLCGQWYSR-NPHAVVRNSA-N
MW557.12 g/mol
LogP6.05
Rot. Bonds10

About benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate

benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate (PubChem CID 51341296) has the molecular formula C31H29ClN4O2S and a molecular weight of 557.12 g/mol. Its IUPAC name is benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate
PubChem CID51341296
Molecular FormulaC31H29ClN4O2S
Molecular Weight557.12 g/mol
Exact Mass556.17
IUPAC Namebenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)C(=O)On1nnc2ccccc21
InChIInChI=1S/C31H29ClN4O2S/c1-22-16-18-24(19-17-22)31(23-10-4-3-5-11-23,25-12-6-7-13-26(25)32)33-28(20-21-39-2)30(37)38-36-29-15-9-8-14-27(29)34-35-36/h3-19,28,33H,20-21H2,1-2H3/t28-,31?/m0/s1
InChIKeyGLHUQNLCGQWYSR-NPHAVVRNSA-N
XLogP6.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.12
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate (CID 51341296) is benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)C(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is GLHUQNLCGQWYSR-NPHAVVRNSA-N. The full InChI is InChI=1S/C31H29ClN4O2S/c1-22-16-18-24(19-17-22)31(23-10-4-3-5-11-23,25-12-6-7-13-26(25)32)33-28(20-21-39-2)30(37)38-36-29-15-9-8-14-27(29)34-35-36/h3-19,28,33H,20-21H2,1-2H3/t28-,31?/m0/s1.
What are the key properties of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate?
benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 557.12 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 51341296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).