benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate

C31H29ClN4O2 — CID 51341291

IUPACbenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate
SMILESCc1ccc(C(N[C@H](C(=O)On2nnc3ccccc32)C(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C31H29ClN4O2/c1-21(2)29(30(37)38-36-28-16-10-9-15-27(28)34-35-36)33-31(23-11-5-4-6-12-23,24-19-17-22(3)18-20-24)25-13-7-8-14-26(25)32/h4-21,29,33H,1-3H3/t29-,31?/m0/s1
InChIKeyRSFIPEKWHUTIDS-QHSFNAQHSA-N
MW525.05 g/mol
LogP5.95
Rot. Bonds8

About benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate

benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate (PubChem CID 51341291) has the molecular formula C31H29ClN4O2 and a molecular weight of 525.05 g/mol. Its IUPAC name is benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate
PubChem CID51341291
Molecular FormulaC31H29ClN4O2
Molecular Weight525.05 g/mol
Exact Mass524.20
IUPAC Namebenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate
SMILESCc1ccc(C(N[C@H](C(=O)On2nnc3ccccc32)C(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C31H29ClN4O2/c1-21(2)29(30(37)38-36-28-16-10-9-15-27(28)34-35-36)33-31(23-11-5-4-6-12-23,24-19-17-22(3)18-20-24)25-13-7-8-14-26(25)32/h4-21,29,33H,1-3H3/t29-,31?/m0/s1
InChIKeyRSFIPEKWHUTIDS-QHSFNAQHSA-N
XLogP5.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.95
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'}

Analyze benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4-methylpentanoate
CID 51341289
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-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
benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 102301802

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate?
The IUPAC name of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate (CID 51341291) is benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate?
The canonical SMILES for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate is Cc1ccc(C(N[C@H](C(=O)On2nnc3ccccc32)C(C)C)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate?
The InChIKey is RSFIPEKWHUTIDS-QHSFNAQHSA-N. The full InChI is InChI=1S/C31H29ClN4O2/c1-21(2)29(30(37)38-36-28-16-10-9-15-27(28)34-35-36)33-31(23-11-5-4-6-12-23,24-19-17-22(3)18-20-24)25-13-7-8-14-26(25)32/h4-21,29,33H,1-3H3/t29-,31?/m0/s1.
What are the key properties of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate?
benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-methylbutanoate has a molecular weight of 525.05 g/mol, XLogP of 5.95, 8 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]-3-methylbutanoate is sourced from PubChem (CID 51341291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).