(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide

C30H35N5O5 — CID 98103013

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 98103013) 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]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 98103013
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: COc1cccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C30H35N5O5/c1-20(2)15-16-31-30(37)29(21-9-8-10-23(17-21)38-3)35(22-13-14-26(39-4)27(18-22)40-5)28(36)19-34-25-12-7-6-11-24(25)32-33-34/h6-14,17-18,20,29H,15-16,19H2,1-5H3,(H,31,37)/t29-/m1/s1
• InChIKey: NTZRSHPXJHTVLU-GDLZYMKVSA-N
• XLogP: 4.39
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.39
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]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide (CID 98103013) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide is COc1cccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is NTZRSHPXJHTVLU-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-20(2)15-16-31-30(37)29(21-9-8-10-23(17-21)38-3)35(22-13-14-26(39-4)27(18-22)40-5)28(36)19-34-25-12-7-6-11-24(25)32-33-34/h6-14,17-18,20,29H,15-16,19H2,1-5H3,(H,31,37)/t29-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 545.64 g/mol, XLogP of 4.39, 12 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]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 98103013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).