(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide

C29H37N5O4 — CID 25313534

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 25313534) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 25313534
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C29H37N5O4/c1-20(2)21-11-13-22(14-12-21)28(29(36)30-17-23-7-5-15-37-23)33(18-24-8-6-16-38-24)27(35)19-34-26-10-4-3-9-25(26)31-32-34/h3-4,9-14,20,23-24,28H,5-8,15-19H2,1-2H3,(H,30,36)/t23-,24-,28-/m0/s1
• InChIKey: CCAPCFJRWHXTAA-QONNDPFASA-N
• XLogP: 3.60
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide (CID 25313534) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?

The InChIKey is CCAPCFJRWHXTAA-QONNDPFASA-N. The full InChI is InChI=1S/C29H37N5O4/c1-20(2)21-11-13-22(14-12-21)28(29(36)30-17-23-7-5-15-37-23)33(18-24-8-6-16-38-24)27(35)19-34-26-10-4-3-9-25(26)31-32-34/h3-4,9-14,20,23-24,28H,5-8,15-19H2,1-2H3,(H,30,36)/t23-,24-,28-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 519.65 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 25313534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).