N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide

C34H44N4O7S — CID 59045828

About N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide

N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide (PubChem CID 59045828) has the molecular formula C34H44N4O7S and a molecular weight of 652.81 g/mol. Its IUPAC name is N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide
• PubChem CID: 59045828
• Molecular Formula: C34H44N4O7S
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.29
• IUPAC Name: N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide
• SMILES: CC(C)C[C@@H](NC(=O)c1cc2cc(OCCN3CCCCC3)ccc2o1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccc2)CC1=O
• InChI: InChI=1S/C34H44N4O7S/c1-24(2)20-29(33(40)35-28-12-9-17-38(23-30(28)39)46(42,43)27-10-5-3-6-11-27)36-34(41)32-22-25-21-26(13-14-31(25)45-32)44-19-18-37-15-7-4-8-16-37/h3,5-6,10-11,13-14,21-22,24,28-29H,4,7-9,12,15-20,23H2,1-2H3,(H,35,40)(H,36,41)/t28-,29-/m1/s1
• InChIKey: MXBXSJBLEDMZMU-FQLXRVMXSA-N
• XLogP: 3.98
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide (CID 59045828) is N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide is CC(C)C[C@@H](NC(=O)c1cc2cc(OCCN3CCCCC3)ccc2o1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccc2)CC1=O.

What is the InChIKey of N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The InChIKey is MXBXSJBLEDMZMU-FQLXRVMXSA-N. The full InChI is InChI=1S/C34H44N4O7S/c1-24(2)20-29(33(40)35-28-12-9-17-38(23-30(28)39)46(42,43)27-10-5-3-6-11-27)36-34(41)32-22-25-21-26(13-14-31(25)45-32)44-19-18-37-15-7-4-8-16-37/h3,5-6,10-11,13-14,21-22,24,28-29H,4,7-9,12,15-20,23H2,1-2H3,(H,35,40)(H,36,41)/t28-,29-/m1/s1.

What are the key properties of N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide has a molecular weight of 652.81 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59045828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).