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

C32H31ClN4O2 — CID 51341289

IUPACbenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate
SMILESCc1ccc(C(N[C@@H](CC(C)C)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C32H31ClN4O2/c1-22(2)21-29(31(38)39-37-30-16-10-9-15-28(30)35-36-37)34-32(24-11-5-4-6-12-24,25-19-17-23(3)18-20-25)26-13-7-8-14-27(26)33/h4-20,22,29,34H,21H2,1-3H3/t29-,32?/m0/s1
InChIKeyHGFZZQXBLUVTHT-QGFKTNLFSA-N
MW539.08 g/mol
LogP6.34
Rot. Bonds9

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

benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate (PubChem CID 51341289) has the molecular formula C32H31ClN4O2 and a molecular weight of 539.08 g/mol. Its IUPAC name is benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate
PubChem CID51341289
Molecular FormulaC32H31ClN4O2
Molecular Weight539.08 g/mol
Exact Mass538.21
IUPAC Namebenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate
SMILESCc1ccc(C(N[C@@H](CC(C)C)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C32H31ClN4O2/c1-22(2)21-29(31(38)39-37-30-16-10-9-15-28(30)35-36-37)34-32(24-11-5-4-6-12-24,25-19-17-23(3)18-20-25)26-13-7-8-14-27(26)33/h4-20,22,29,34H,21H2,1-3H3/t29-,32?/m0/s1
InChIKeyHGFZZQXBLUVTHT-QGFKTNLFSA-N
XLogP6.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

Benzotriazol-1-yl 6-(tritylamino)hexanoate
CID 10577031
1-O-(benzotriazol-1-yl) 5-O-methyl (2S)-2-(tritylamino)pentanedioate
CID 10929407
benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate
CID 11114077
benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 51341290
benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate
CID 51341291
benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate
CID 51341292
benzotriazol-1-yl (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]pyrrolidine-2-carboxylate
CID 51341293
benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 51341294
benzotriazol-1-yl (2S,3S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylpentanoate
CID 51341295
benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylsulfanylbutanoate
CID 51341296
benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate
CID 51341297
[1-(Benzotriazol-2-yloxy)-4-(2-chlorophenyl)-4-(4-methylphenyl)-1-oxo-4-phenylbutan-2-yl]-tritylazanium
CID 102439464

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate?
The IUPAC name of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate (CID 51341289) is benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate?
The canonical SMILES for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate is Cc1ccc(C(N[C@@H](CC(C)C)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate?
The InChIKey is HGFZZQXBLUVTHT-QGFKTNLFSA-N. The full InChI is InChI=1S/C32H31ClN4O2/c1-22(2)21-29(31(38)39-37-30-16-10-9-15-28(30)35-36-37)34-32(24-11-5-4-6-12-24,25-19-17-23(3)18-20-25)26-13-7-8-14-27(26)33/h4-20,22,29,34H,21H2,1-3H3/t29-,32?/m0/s1.
What are the key properties of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate?
benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate has a molecular weight of 539.08 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 51341289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).