benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C37H40ClN5O4 — CID 51341290

IUPACbenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCc1ccc(C(N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C37H40ClN5O4/c1-26-21-23-28(24-22-26)37(27-14-6-5-7-15-27,29-16-8-9-17-30(29)38)40-32(19-12-13-25-39-35(45)46-36(2,3)4)34(44)47-43-33-20-11-10-18-31(33)41-42-43/h5-11,14-18,20-24,32,40H,12-13,19,25H2,1-4H3,(H,39,45)/t32-,37?/m0/s1
InChIKeyXTOQQIPTWZJGAZ-XRRNFBIGSA-N
MW654.21 g/mol
LogP6.99
Rot. Bonds12

About benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 51341290) has the molecular formula C37H40ClN5O4 and a molecular weight of 654.21 g/mol. Its IUPAC name is benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID51341290
Molecular FormulaC37H40ClN5O4
Molecular Weight654.21 g/mol
Exact Mass653.28
IUPAC Namebenzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCc1ccc(C(N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C37H40ClN5O4/c1-26-21-23-28(24-22-26)37(27-14-6-5-7-15-27,29-16-8-9-17-30(29)38)40-32(19-12-13-25-39-35(45)46-36(2,3)4)34(44)47-43-33-20-11-10-18-31(33)41-42-43/h5-11,14-18,20-24,32,40H,12-13,19,25H2,1-4H3,(H,39,45)/t32-,37?/m0/s1
InChIKeyXTOQQIPTWZJGAZ-XRRNFBIGSA-N
XLogP6.99
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.21
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 51341290) is benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is Cc1ccc(C(N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is XTOQQIPTWZJGAZ-XRRNFBIGSA-N. The full InChI is InChI=1S/C37H40ClN5O4/c1-26-21-23-28(24-22-26)37(27-14-6-5-7-15-27,29-16-8-9-17-30(29)38)40-32(19-12-13-25-39-35(45)46-36(2,3)4)34(44)47-43-33-20-11-10-18-31(33)41-42-43/h5-11,14-18,20-24,32,40H,12-13,19,25H2,1-4H3,(H,39,45)/t32-,37?/m0/s1.
What are the key properties of benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 654.21 g/mol, XLogP of 6.99, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 51341290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).