tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate

C24H27Cl2N5O3 — CID 162758152

IUPACtert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(CC(NCC(=O)Nc2cc(Cl)ccc2-n2cc(Cl)nn2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H27Cl2N5O3/c1-15-5-7-16(8-6-15)11-19(23(33)34-24(2,3)4)27-13-22(32)28-18-12-17(25)9-10-20(18)31-14-21(26)29-30-31/h5-10,12,14,19,27H,11,13H2,1-4H3,(H,28,32)
InChIKeySGZLVMRWWWMQDY-UHFFFAOYSA-N
MW504.42 g/mol
LogP4.36
Rot. Bonds8

About tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate

tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 162758152) has the molecular formula C24H27Cl2N5O3 and a molecular weight of 504.42 g/mol. Its IUPAC name is tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID162758152
Molecular FormulaC24H27Cl2N5O3
Molecular Weight504.42 g/mol
Exact Mass503.15
IUPAC Nametert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(CC(NCC(=O)Nc2cc(Cl)ccc2-n2cc(Cl)nn2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H27Cl2N5O3/c1-15-5-7-16(8-6-15)11-19(23(33)34-24(2,3)4)27-13-22(32)28-18-12-17(25)9-10-20(18)31-14-21(26)29-30-31/h5-10,12,14,19,27H,11,13H2,1-4H3,(H,28,32)
InChIKeySGZLVMRWWWMQDY-UHFFFAOYSA-N
XLogP4.36
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-chlorophenyl)propanoate
CID 162758117
2-chloro-N-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]acetamide
CID 162758267
tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-cyclobutylpropanoate
CID 162758189
tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate
CID 162758060
tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate
CID 170342449
N-(5-chloro-2-pyrazol-1-ylphenyl)-2-(propan-2-ylamino)acetamide
CID 60927204
tert-butyl 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(2,4-difluorophenyl)propanoate
CID 169324033
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate
CID 162758276
N-(2,4-dichlorophenyl)-2-[(4-methylphenyl)methylamino]acetamide
CID 19164034
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate (CID 162758152) is tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate is Cc1ccc(CC(NCC(=O)Nc2cc(Cl)ccc2-n2cc(Cl)nn2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is SGZLVMRWWWMQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O3/c1-15-5-7-16(8-6-15)11-19(23(33)34-24(2,3)4)27-13-22(32)28-18-12-17(25)9-10-20(18)31-14-21(26)29-30-31/h5-10,12,14,19,27H,11,13H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate?
tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 504.42 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 162758152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).