(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide

C30H34N6O5S — CID 1152524

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide (PubChem CID 1152524) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide
• PubChem CID: 1152524
• Molecular Formula: C30H34N6O5S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.23
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide
• SMILES: O=C(NC1CCCCC1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1
• InChI: InChI=1S/C30H34N6O5S/c37-28(21-35-26-12-5-4-11-25(26)32-33-35)36(23-14-16-24(17-15-23)42(39,40)34-18-6-7-19-34)29(27-13-8-20-41-27)30(38)31-22-9-2-1-3-10-22/h4-5,8,11-17,20,22,29H,1-3,6-7,9-10,18-19,21H2,(H,31,38)/t29-/m1/s1
• InChIKey: XJAZJNLMMCLBAL-GDLZYMKVSA-N
• XLogP: 4.03
• TPSA: 130.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	4.03
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]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide (CID 1152524) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide is O=C(NC1CCCCC1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide?

The InChIKey is XJAZJNLMMCLBAL-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H34N6O5S/c37-28(21-35-26-12-5-4-11-25(26)32-33-35)36(23-14-16-24(17-15-23)42(39,40)34-18-6-7-19-34)29(27-13-8-20-41-27)30(38)31-22-9-2-1-3-10-22/h4-5,8,11-17,20,22,29H,1-3,6-7,9-10,18-19,21H2,(H,31,38)/t29-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide has a molecular weight of 590.71 g/mol, XLogP of 4.03, 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]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 1152524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).