2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

C26H27N5O5 — CID 651810

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
SMILESCOc1cccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1OC
InChIInChI=1S/C26H27N5O5/c1-34-22-11-5-8-19(25(22)35-2)24(26(33)27-15-18-7-6-14-36-18)31(17-12-13-17)23(32)16-30-21-10-4-3-9-20(21)28-29-30/h3-11,14,17,24H,12-13,15-16H2,1-2H3,(H,27,33)
InChIKeyOXMBIOZMBUTDGM-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.09
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 651810) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
PubChem CID651810
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
SMILESCOc1cccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1OC
InChIInChI=1S/C26H27N5O5/c1-34-22-11-5-8-19(25(22)35-2)24(26(33)27-15-18-7-6-14-36-18)31(17-12-13-17)23(32)16-30-21-10-4-3-9-20(21)28-29-30/h3-11,14,17,24H,12-13,15-16H2,1-2H3,(H,27,33)
InChIKeyOXMBIOZMBUTDGM-UHFFFAOYSA-N
XLogP3.09
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide (CID 651810) is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide is COc1cccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1OC.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is OXMBIOZMBUTDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-34-22-11-5-8-19(25(22)35-2)24(26(33)27-15-18-7-6-14-36-18)31(17-12-13-17)23(32)16-30-21-10-4-3-9-20(21)28-29-30/h3-11,14,17,24H,12-13,15-16H2,1-2H3,(H,27,33).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 489.53 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-2-(2,3-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 651810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).