(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

C30H32ClN5O4 — CID 1155844

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 1155844) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 1155844
• Molecular Formula: C30H32ClN5O4
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.21
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C30H32ClN5O4/c1-39-26-17-12-20(18-27(26)40-2)29(30(38)32-22-8-4-3-5-9-22)36(23-15-13-21(31)14-16-23)28(37)19-35-25-11-7-6-10-24(25)33-34-35/h6-7,10-18,22,29H,3-5,8-9,19H2,1-2H3,(H,32,38)/t29-/m1/s1
• InChIKey: JZCHAZDLZDTARG-GDLZYMKVSA-N
• XLogP: 5.33
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (CID 1155844) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(Cl)cc2)cc1OC.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is JZCHAZDLZDTARG-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c1-39-26-17-12-20(18-27(26)40-2)29(30(38)32-22-8-4-3-5-9-22)36(23-15-13-21(31)14-16-23)28(37)19-35-25-11-7-6-10-24(25)33-34-35/h6-7,10-18,22,29H,3-5,8-9,19H2,1-2H3,(H,32,38)/t29-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 562.07 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1155844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).