(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C30H32N6O5 — CID 93473407

About (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 93473407) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 93473407
• Molecular Formula: C30H32N6O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1
• InChI: InChI=1S/C30H32N6O5/c1-20(37)32-22-12-14-23(15-13-22)36(28(38)19-35-27-11-4-3-10-26(27)33-34-35)29(21-7-5-8-24(17-21)40-2)30(39)31-18-25-9-6-16-41-25/h3-5,7-8,10-15,17,25,29H,6,9,16,18-19H2,1-2H3,(H,31,39)(H,32,37)/t25-,29-/m1/s1
• InChIKey: PFLVVEJGYCXRAT-VAVYLYDRSA-N
• XLogP: 3.47
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 93473407) is (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1.

What is the InChIKey of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is PFLVVEJGYCXRAT-VAVYLYDRSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-20(37)32-22-12-14-23(15-13-22)36(28(38)19-35-27-11-4-3-10-26(27)33-34-35)29(21-7-5-8-24(17-21)40-2)30(39)31-18-25-9-6-16-41-25/h3-5,7-8,10-15,17,25,29H,6,9,16,18-19H2,1-2H3,(H,31,39)(H,32,37)/t25-,29-/m1/s1.

What are the key properties of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 556.62 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 93473407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).