(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide

C30H35N5O5 — CID 98102586

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 98102586) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 98102586
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cc(C)ccc2OC)c1
• InChI: InChI=1S/C30H35N5O5/c1-19-12-14-26(40-7)24(16-19)35(27(36)18-34-23-11-9-8-10-22(23)32-33-34)28(29(37)31-30(2,3)4)21-17-20(38-5)13-15-25(21)39-6/h8-17,28H,18H2,1-7H3,(H,31,37)/t28-/m1/s1
• InChIKey: PFXIMJMXUWQDHU-MUUNZHRXSA-N
• XLogP: 4.45
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide (CID 98102586) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cc(C)ccc2OC)c1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is PFXIMJMXUWQDHU-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-19-12-14-26(40-7)24(16-19)35(27(36)18-34-23-11-9-8-10-22(23)32-33-34)28(29(37)31-30(2,3)4)21-17-20(38-5)13-15-25(21)39-6/h8-17,28H,18H2,1-7H3,(H,31,37)/t28-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 545.64 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98102586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).