2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

C29H31N5O5 — CID 3185184

IUPAC2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc1O
InChIInChI=1S/C29H31N5O5/c1-18(35)19-10-13-21(14-11-19)34(26(37)17-33-23-9-7-6-8-22(23)31-32-33)27(28(38)30-29(2,3)4)20-12-15-25(39-5)24(36)16-20/h6-16,27,36H,17H2,1-5H3,(H,30,38)
InChIKeyYSGNZOPZKWJALA-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.04
Rot. Bonds8

About 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (PubChem CID 3185184) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
PubChem CID3185184
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc1O
InChIInChI=1S/C29H31N5O5/c1-18(35)19-10-13-21(14-11-19)34(26(37)17-33-23-9-7-6-8-22(23)31-32-33)27(28(38)30-29(2,3)4)20-12-15-25(39-5)24(36)16-20/h6-16,27,36H,17H2,1-5H3,(H,30,38)
InChIKeyYSGNZOPZKWJALA-UHFFFAOYSA-N
XLogP4.04
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The IUPAC name of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (CID 3185184) is 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc1O.
What is the InChIKey of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The InChIKey is YSGNZOPZKWJALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-18(35)19-10-13-21(14-11-19)34(26(37)17-33-23-9-7-6-8-22(23)31-32-33)27(28(38)30-29(2,3)4)20-12-15-25(39-5)24(36)16-20/h6-16,27,36H,17H2,1-5H3,(H,30,38).
What are the key properties of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide has a molecular weight of 529.60 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is sourced from PubChem (CID 3185184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).