methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate

C27H39NO6S — CID 102299738

About methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate

methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate (PubChem CID 102299738) has the molecular formula C27H39NO6S and a molecular weight of 505.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate
• PubChem CID: 102299738
• Molecular Formula: C27H39NO6S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.25
• IUPAC Name: methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)N/C(C)=C\C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C
• InChI: InChI=1S/C27H39NO6S/c1-18(2)14-22(25(30)33-6)28-19(3)15-24(29)34-23-16-20-12-13-27(23,26(20,4)5)17-35(31,32)21-10-8-7-9-11-21/h7-11,15,18,20,22-23,28H,12-14,16-17H2,1-6H3/b19-15-/t20-,22-,23-,27-/m0/s1
• InChIKey: JNKJXCHFMOLUQJ-DRYHTVSGSA-N
• XLogP: 4.28
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate (CID 102299738) is methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N/C(C)=C\C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C.

What is the InChIKey of methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate?

The InChIKey is JNKJXCHFMOLUQJ-DRYHTVSGSA-N. The full InChI is InChI=1S/C27H39NO6S/c1-18(2)14-22(25(30)33-6)28-19(3)15-24(29)34-23-16-20-12-13-27(23,26(20,4)5)17-35(31,32)21-10-8-7-9-11-21/h7-11,15,18,20,22-23,28H,12-14,16-17H2,1-6H3/b19-15-/t20-,22-,23-,27-/m0/s1.

What are the key properties of methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate has a molecular weight of 505.68 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 102299738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).