2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide

C26H27N5O5 — CID 646921

IUPAC2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C26H27N5O5/c1-26(2,3)27-25(33)24(21-9-6-12-34-21)30(14-17-10-11-20-22(13-17)36-16-35-20)23(32)15-31-19-8-5-4-7-18(19)28-29-31/h4-13,24H,14-16H2,1-3H3,(H,27,33)
InChIKeyKQOICCGPGCHYFS-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.44
Rot. Bonds7

About 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide

2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide (PubChem CID 646921) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
PubChem CID646921
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C26H27N5O5/c1-26(2,3)27-25(33)24(21-9-6-12-34-21)30(14-17-10-11-20-22(13-17)36-16-35-20)23(32)15-31-19-8-5-4-7-18(19)28-29-31/h4-13,24H,14-16H2,1-3H3,(H,27,33)
InChIKeyKQOICCGPGCHYFS-UHFFFAOYSA-N
XLogP3.44
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide (CID 646921) is 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide is CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?
The InChIKey is KQOICCGPGCHYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-26(2,3)27-25(33)24(21-9-6-12-34-21)30(14-17-10-11-20-22(13-17)36-16-35-20)23(32)15-31-19-8-5-4-7-18(19)28-29-31/h4-13,24H,14-16H2,1-3H3,(H,27,33).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide has a molecular weight of 489.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 646921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).