(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

C29H31N5O4 — CID 1152298

About (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (PubChem CID 1152298) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 1152298
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
• SMILES: CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1
• InChI: InChI=1S/C29H31N5O4/c1-19-12-17-26(38-19)28(29(37)30-22-8-4-3-5-9-22)34(23-15-13-21(14-16-23)20(2)35)27(36)18-33-25-11-7-6-10-24(25)31-32-33/h6-7,10-17,22,28H,3-5,8-9,18H2,1-2H3,(H,30,37)/t28-/m0/s1
• InChIKey: MWOFMUQPBCWIFS-NDEPHWFRSA-N
• XLogP: 4.76
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (CID 1152298) is (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1.

What is the InChIKey of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is MWOFMUQPBCWIFS-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-19-12-17-26(38-19)28(29(37)30-22-8-4-3-5-9-22)34(23-15-13-21(14-16-23)20(2)35)27(36)18-33-25-11-7-6-10-24(25)31-32-33/h6-7,10-17,22,28H,3-5,8-9,18H2,1-2H3,(H,30,37)/t28-/m0/s1.

What are the key properties of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?

(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 513.60 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 1152298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).