3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C29H34N3O6PS — CID 142087254

About 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 142087254) has the molecular formula C29H34N3O6PS and a molecular weight of 583.65 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 142087254
• Molecular Formula: C29H34N3O6PS
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.19
• IUPAC Name: 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)/N=C/C2CC[C@@H](C)N(S(=O)(=O)c3ccccp3)CC2=O)oc2ccccc12
• InChI: InChI=1S/C29H34N3O6PS/c1-18(2)15-23(31-29(35)27-20(4)22-9-5-6-10-25(22)38-27)28(34)30-16-21-13-12-19(3)32(17-24(21)33)40(36,37)26-11-7-8-14-39-26/h5-11,14,16,18-19,21,23H,12-13,15,17H2,1-4H3,(H,31,35)/b30-16+/t19-,21?,23+/m1/s1
• InChIKey: ZGNVDKKHXWIQMI-PHQIXBQKSA-N
• XLogP: 5.12
• TPSA: 126.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 142087254) is 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)/N=C/C2CC[C@@H](C)N(S(=O)(=O)c3ccccp3)CC2=O)oc2ccccc12.

What is the InChIKey of 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is ZGNVDKKHXWIQMI-PHQIXBQKSA-N. The full InChI is InChI=1S/C29H34N3O6PS/c1-18(2)15-23(31-29(35)27-20(4)22-9-5-6-10-25(22)38-27)28(34)30-16-21-13-12-19(3)32(17-24(21)33)40(36,37)26-11-7-8-14-39-26/h5-11,14,16,18-19,21,23H,12-13,15,17H2,1-4H3,(H,31,35)/b30-16+/t19-,21?,23+/m1/s1.

What are the key properties of 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-(phosphinin-2-ylsulfonyl)azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 142087254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).