5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

C25H30N4O7S2 — CID 59045867

About 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 59045867) has the molecular formula C25H30N4O7S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 59045867
• Molecular Formula: C25H30N4O7S2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.16
• IUPAC Name: 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: COc1ccc2oc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CCCN(S(=O)(=O)c4nccs4)CC3=O)cc2c1
• InChI: InChI=1S/C25H30N4O7S2/c1-15(2)11-19(28-24(32)22-13-16-12-17(35-3)6-7-21(16)36-22)23(31)27-18-5-4-9-29(14-20(18)30)38(33,34)25-26-8-10-37-25/h6-8,10,12-13,15,18-19H,4-5,9,11,14H2,1-3H3,(H,27,31)(H,28,32)/t18-,19-/m0/s1
• InChIKey: SLNRJVHEWRIXQL-OALUTQOASA-N
• XLogP: 2.58
• TPSA: 147.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (CID 59045867) is 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CCCN(S(=O)(=O)c4nccs4)CC3=O)cc2c1.

What is the InChIKey of 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is SLNRJVHEWRIXQL-OALUTQOASA-N. The full InChI is InChI=1S/C25H30N4O7S2/c1-15(2)11-19(28-24(32)22-13-16-12-17(35-3)6-7-21(16)36-22)23(31)27-18-5-4-9-29(14-20(18)30)38(33,34)25-26-8-10-37-25/h6-8,10,12-13,15,18-19H,4-5,9,11,14H2,1-3H3,(H,27,31)(H,28,32)/t18-,19-/m0/s1.

What are the key properties of 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59045867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).