(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid

C26H34N2O7S — CID 58593802

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 58593802) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 58593802
• Molecular Formula: C26H34N2O7S
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.21
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](S(=O)(=O)c2ccc3ccccc3c2)C[C@H]1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C26H34N2O7S/c1-25(2,3)21(27-24(32)35-26(4,5)6)22(29)28-15-19(14-20(28)23(30)31)36(33,34)18-12-11-16-9-7-8-10-17(16)13-18/h7-13,19-21H,14-15H2,1-6H3,(H,27,32)(H,30,31)/t19-,20+,21-/m1/s1
• InChIKey: LWFNNZACBHHEOX-QHAWAJNXSA-N
• XLogP: 3.61
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid (CID 58593802) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](S(=O)(=O)c2ccc3ccccc3c2)C[C@H]1C(=O)O)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is LWFNNZACBHHEOX-QHAWAJNXSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-25(2,3)21(27-24(32)35-26(4,5)6)22(29)28-15-19(14-20(28)23(30)31)36(33,34)18-12-11-16-9-7-8-10-17(16)13-18/h7-13,19-21H,14-15H2,1-6H3,(H,27,32)(H,30,31)/t19-,20+,21-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 518.63 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58593802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).