tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate

C28H31ClN4O4S — CID 59821152

IUPACtert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(CNCCC(=O)OC(C)(C)C)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C28H31ClN4O4S/c1-17(19-7-5-6-8-20(19)29)36-23-14-24(38-26(23)27(30)35)33-16-32-21-10-9-18(13-22(21)33)15-31-12-11-25(34)37-28(2,3)4/h5-10,13-14,16-17,31H,11-12,15H2,1-4H3,(H2,30,35)/t17-/m1/s1
InChIKeyVDTLEXABJITNGF-QGZVFWFLSA-N
MW555.10 g/mol
LogP5.80
Rot. Bonds10

About tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate

tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate (PubChem CID 59821152) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 g/mol. Its IUPAC name is tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
PubChem CID59821152
Molecular FormulaC28H31ClN4O4S
Molecular Weight555.10 g/mol
Exact Mass554.18
IUPAC Nametert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(CNCCC(=O)OC(C)(C)C)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C28H31ClN4O4S/c1-17(19-7-5-6-8-20(19)29)36-23-14-24(38-26(23)27(30)35)33-16-32-21-10-9-18(13-22(21)33)15-31-12-11-25(34)37-28(2,3)4/h5-10,13-14,16-17,31H,11-12,15H2,1-4H3,(H2,30,35)/t17-/m1/s1
InChIKeyVDTLEXABJITNGF-QGZVFWFLSA-N
XLogP5.80
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.10
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate?
The IUPAC name of tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate (CID 59821152) is tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate is C[C@@H](Oc1cc(-n2cnc3ccc(CNCCC(=O)OC(C)(C)C)cc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate?
The InChIKey is VDTLEXABJITNGF-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-17(19-7-5-6-8-20(19)29)36-23-14-24(38-26(23)27(30)35)33-16-32-21-10-9-18(13-22(21)33)15-31-12-11-25(34)37-28(2,3)4/h5-10,13-14,16-17,31H,11-12,15H2,1-4H3,(H2,30,35)/t17-/m1/s1.
What are the key properties of tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate?
tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate has a molecular weight of 555.10 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate is sourced from PubChem (CID 59821152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).