5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C29H35N3O8S — CID 59045863

About 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 59045863) has the molecular formula C29H35N3O8S and a molecular weight of 585.68 g/mol. Its IUPAC name is 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 59045863
• Molecular Formula: C29H35N3O8S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.21
• IUPAC Name: 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: COc1cccc(S(=O)(=O)N2CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c3cc4cc(OC)ccc4o3)C(=O)C2)c1
• InChI: InChI=1S/C29H35N3O8S/c1-18(2)13-24(31-29(35)27-15-19-14-21(39-4)10-11-26(19)40-27)28(34)30-23-9-6-12-32(17-25(23)33)41(36,37)22-8-5-7-20(16-22)38-3/h5,7-8,10-11,14-16,18,23-24H,6,9,12-13,17H2,1-4H3,(H,30,34)(H,31,35)/t23-,24-/m0/s1
• InChIKey: SQHDKWUFOYINTP-ZEQRLZLVSA-N
• XLogP: 3.13
• TPSA: 144.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 59045863) is 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is COc1cccc(S(=O)(=O)N2CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c3cc4cc(OC)ccc4o3)C(=O)C2)c1.

What is the InChIKey of 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is SQHDKWUFOYINTP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H35N3O8S/c1-18(2)13-24(31-29(35)27-15-19-14-21(39-4)10-11-26(19)40-27)28(34)30-23-9-6-12-32(17-25(23)33)41(36,37)22-8-5-7-20(16-22)38-3/h5,7-8,10-11,14-16,18,23-24H,6,9,12-13,17H2,1-4H3,(H,30,34)(H,31,35)/t23-,24-/m0/s1.

What are the key properties of 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59045863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).