benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C34H35ClN4O3 — CID 51341294

IUPACbenzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCc1ccc(C(N[C@H](C(=O)On2nnc3ccccc32)[C@@H](C)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C34H35ClN4O3/c1-23-19-21-26(22-20-23)34(25-13-7-6-8-14-25,27-15-9-10-16-28(27)35)36-31(24(2)41-33(3,4)5)32(40)42-39-30-18-12-11-17-29(30)37-38-39/h6-22,24,31,36H,1-5H3/t24-,31+,34?/m1/s1
InChIKeyWJNODYOTZBLVKZ-HLODFCALSA-N
MW583.13 g/mol
LogP6.50
Rot. Bonds9

About benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 51341294) has the molecular formula C34H35ClN4O3 and a molecular weight of 583.13 g/mol. Its IUPAC name is benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID51341294
Molecular FormulaC34H35ClN4O3
Molecular Weight583.13 g/mol
Exact Mass582.24
IUPAC Namebenzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCc1ccc(C(N[C@H](C(=O)On2nnc3ccccc32)[C@@H](C)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C34H35ClN4O3/c1-23-19-21-26(22-20-23)34(25-13-7-6-8-14-25,27-15-9-10-16-28(27)35)36-31(24(2)41-33(3,4)5)32(40)42-39-30-18-12-11-17-29(30)37-38-39/h6-22,24,31,36H,1-5H3/t24-,31+,34?/m1/s1
InChIKeyWJNODYOTZBLVKZ-HLODFCALSA-N
XLogP6.50
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.13
LogP ≤ 56.50
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,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 51341294) is benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is Cc1ccc(C(N[C@H](C(=O)On2nnc3ccccc32)[C@@H](C)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is WJNODYOTZBLVKZ-HLODFCALSA-N. The full InChI is InChI=1S/C34H35ClN4O3/c1-23-19-21-26(22-20-23)34(25-13-7-6-8-14-25,27-15-9-10-16-28(27)35)36-31(24(2)41-33(3,4)5)32(40)42-39-30-18-12-11-17-29(30)37-38-39/h6-22,24,31,36H,1-5H3/t24-,31+,34?/m1/s1.
What are the key properties of benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 583.13 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl (2S,3R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 51341294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).