(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide

C30H39N5O6 — CID 98098073

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 98098073) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 98098073
• Molecular Formula: C30H39N5O6
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.29
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc(OC)c1OC
• InChI: InChI=1S/C30H39N5O6/c1-38-25-16-20(17-26(39-2)29(25)40-3)28(30(37)31-18-22-12-9-15-41-22)35(21-10-5-4-6-11-21)27(36)19-34-24-14-8-7-13-23(24)32-33-34/h7-8,13-14,16-17,21-22,28H,4-6,9-12,15,18-19H2,1-3H3,(H,31,37)/t22-,28+/m1/s1
• InChIKey: XRKZXRLUHAUPGK-DFHRPNOPSA-N
• XLogP: 3.65
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 98098073) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc(OC)c1OC.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is XRKZXRLUHAUPGK-DFHRPNOPSA-N. The full InChI is InChI=1S/C30H39N5O6/c1-38-25-16-20(17-26(39-2)29(25)40-3)28(30(37)31-18-22-12-9-15-41-22)35(21-10-5-4-6-11-21)27(36)19-34-24-14-8-7-13-23(24)32-33-34/h7-8,13-14,16-17,21-22,28H,4-6,9-12,15,18-19H2,1-3H3,(H,31,37)/t22-,28+/m1/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 565.67 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 98098073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).