[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate

C30H39NO6S — CID 102299740

About [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate (PubChem CID 102299740) has the molecular formula C30H39NO6S and a molecular weight of 541.71 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate
• PubChem CID: 102299740
• Molecular Formula: C30H39NO6S
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.25
• IUPAC Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)N[C@@H](C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C
• InChI: InChI=1S/C30H39NO6S/c1-21(31-25(28(33)36-4)18-22-11-7-5-8-12-22)17-27(32)37-26-19-23-15-16-30(26,29(23,2)3)20-38(34,35)24-13-9-6-10-14-24/h5-14,21,23,25-26,31H,15-20H2,1-4H3/t21-,23-,25-,26-,30-/m0/s1
• InChIKey: AFVSOKJXGXBTSB-MHVSESHNSA-N
• XLogP: 4.35
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate?

The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate (CID 102299740) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate.

What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate?

The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate is COC(=O)[C@H](Cc1ccccc1)N[C@@H](C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C.

What is the InChIKey of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate?

The InChIKey is AFVSOKJXGXBTSB-MHVSESHNSA-N. The full InChI is InChI=1S/C30H39NO6S/c1-21(31-25(28(33)36-4)18-22-11-7-5-8-12-22)17-27(32)37-26-19-23-15-16-30(26,29(23,2)3)20-38(34,35)24-13-9-6-10-14-24/h5-14,21,23,25-26,31H,15-20H2,1-4H3/t21-,23-,25-,26-,30-/m0/s1.

What are the key properties of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate?

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate has a molecular weight of 541.71 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate is sourced from PubChem (CID 102299740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).