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

C35H29ClN4O2 — CID 51341292

IUPACbenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate
SMILESCc1ccc(C(N[C@@H](Cc2ccccc2)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C35H29ClN4O2/c1-25-20-22-28(23-21-25)35(27-14-6-3-7-15-27,29-16-8-9-17-30(29)36)37-32(24-26-12-4-2-5-13-26)34(41)42-40-33-19-11-10-18-31(33)38-39-40/h2-23,32,37H,24H2,1H3/t32-,35?/m0/s1
InChIKeyBQSAGQNBFFJTKB-GYXLRUHFSA-N
MW573.10 g/mol
LogP6.54
Rot. Bonds9

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

benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate (PubChem CID 51341292) has the molecular formula C35H29ClN4O2 and a molecular weight of 573.10 g/mol. Its IUPAC name is benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate
PubChem CID51341292
Molecular FormulaC35H29ClN4O2
Molecular Weight573.10 g/mol
Exact Mass572.20
IUPAC Namebenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate
SMILESCc1ccc(C(N[C@@H](Cc2ccccc2)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C35H29ClN4O2/c1-25-20-22-28(23-21-25)35(27-14-6-3-7-15-27,29-16-8-9-17-30(29)36)37-32(24-26-12-4-2-5-13-26)34(41)42-40-33-19-11-10-18-31(33)38-39-40/h2-23,32,37H,24H2,1H3/t32-,35?/m0/s1
InChIKeyBQSAGQNBFFJTKB-GYXLRUHFSA-N
XLogP6.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 56.54
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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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate?
The IUPAC name of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate (CID 51341292) is benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate is Cc1ccc(C(N[C@@H](Cc2ccccc2)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate?
The InChIKey is BQSAGQNBFFJTKB-GYXLRUHFSA-N. The full InChI is InChI=1S/C35H29ClN4O2/c1-25-20-22-28(23-21-25)35(27-14-6-3-7-15-27,29-16-8-9-17-30(29)36)37-32(24-26-12-4-2-5-13-26)34(41)42-40-33-19-11-10-18-31(33)38-39-40/h2-23,32,37H,24H2,1H3/t32-,35?/m0/s1.
What are the key properties of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate?
benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-phenylpropanoate has a molecular weight of 573.10 g/mol, XLogP of 6.54, 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]-3-phenylpropanoate is sourced from PubChem (CID 51341292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).