(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

C29H33N5O5 — CID 1152314

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (PubChem CID 1152314) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 1152314
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• SMILES: COc1cc(OC)cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1
• InChI: InChI=1S/C29H33N5O5/c1-19-13-14-26(39-19)28(29(36)30-20-9-5-4-6-10-20)34(21-15-22(37-2)17-23(16-21)38-3)27(35)18-33-25-12-8-7-11-24(25)31-32-33/h7-8,11-17,20,28H,4-6,9-10,18H2,1-3H3,(H,30,36)/t28-/m1/s1
• InChIKey: MFRDMGMYAUQMOO-MUUNZHRXSA-N
• XLogP: 4.57
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.57
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]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (CID 1152314) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is COc1cc(OC)cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is MFRDMGMYAUQMOO-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-19-13-14-26(39-19)28(29(36)30-20-9-5-4-6-10-20)34(21-15-22(37-2)17-23(16-21)38-3)27(35)18-33-25-12-8-7-11-24(25)31-32-33/h7-8,11-17,20,28H,4-6,9-10,18H2,1-3H3,(H,30,36)/t28-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 531.61 g/mol, XLogP of 4.57, 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]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 1152314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).