2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide

C26H29N5O4 — CID 655384

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide
SMILESCCC(C)N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1cccc(OC)c1
InChIInChI=1S/C26H29N5O4/c1-4-18(2)31(24(32)17-30-23-13-6-5-12-22(23)28-29-30)25(19-9-7-10-20(15-19)34-3)26(33)27-16-21-11-8-14-35-21/h5-15,18,25H,4,16-17H2,1-3H3,(H,27,33)
InChIKeyLEVHQIFTKUIVEY-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.72
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide (PubChem CID 655384) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide
PubChem CID655384
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide
SMILESCCC(C)N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1cccc(OC)c1
InChIInChI=1S/C26H29N5O4/c1-4-18(2)31(24(32)17-30-23-13-6-5-12-22(23)28-29-30)25(19-9-7-10-20(15-19)34-3)26(33)27-16-21-11-8-14-35-21/h5-15,18,25H,4,16-17H2,1-3H3,(H,27,33)
InChIKeyLEVHQIFTKUIVEY-UHFFFAOYSA-N
XLogP3.72
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide (CID 655384) is 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide is CCC(C)N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1cccc(OC)c1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide?
The InChIKey is LEVHQIFTKUIVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-18(2)31(24(32)17-30-23-13-6-5-12-22(23)28-29-30)25(19-9-7-10-20(15-19)34-3)26(33)27-16-21-11-8-14-35-21/h5-15,18,25H,4,16-17H2,1-3H3,(H,27,33).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide has a molecular weight of 475.55 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 655384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).