(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide

C30H34N6O4 — CID 1175318

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide (PubChem CID 1175318) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 1175318
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc([C@H](C(=O)NCc2ccccc2)N(CCN2CCOCC2)C(=O)Cn2nnc3ccccc32)c1
• InChI: InChI=1S/C30H34N6O4/c1-39-25-11-7-10-24(20-25)29(30(38)31-21-23-8-3-2-4-9-23)35(15-14-34-16-18-40-19-17-34)28(37)22-36-27-13-6-5-12-26(27)32-33-36/h2-13,20,29H,14-19,21-22H2,1H3,(H,31,38)/t29-/m1/s1
• InChIKey: RERVDYCZBRXIOK-GDLZYMKVSA-N
• XLogP: 2.66
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide (CID 1175318) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide is COc1cccc([C@H](C(=O)NCc2ccccc2)N(CCN2CCOCC2)C(=O)Cn2nnc3ccccc32)c1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide?

The InChIKey is RERVDYCZBRXIOK-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-39-25-11-7-10-24(20-25)29(30(38)31-21-23-8-3-2-4-9-23)35(15-14-34-16-18-40-19-17-34)28(37)22-36-27-13-6-5-12-26(27)32-33-36/h2-13,20,29H,14-19,21-22H2,1H3,(H,31,38)/t29-/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 542.64 g/mol, XLogP of 2.66, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-N-benzyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 1175318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).