methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate

C27H40N2O7 — CID 11123995

About methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate (PubChem CID 11123995) has the molecular formula C27H40N2O7 and a molecular weight of 504.62 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
• PubChem CID: 11123995
• Molecular Formula: C27H40N2O7
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.28
• IUPAC Name: methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H](OC(C)(C)CCO)CN1C(=O)[C@@H](NC(=O)Cc1cccc(O)c1)C1CCCCC1
• InChI: InChI=1S/C27H40N2O7/c1-27(2,12-13-30)36-21-16-22(26(34)35-3)29(17-21)25(33)24(19-9-5-4-6-10-19)28-23(32)15-18-8-7-11-20(31)14-18/h7-8,11,14,19,21-22,24,30-31H,4-6,9-10,12-13,15-17H2,1-3H3,(H,28,32)/t21-,22+,24+/m1/s1
• InChIKey: DESIARYSLAVKHJ-GPXNEJASSA-N
• XLogP: 2.32
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate (CID 11123995) is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(C)(C)CCO)CN1C(=O)[C@@H](NC(=O)Cc1cccc(O)c1)C1CCCCC1.

What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?

The InChIKey is DESIARYSLAVKHJ-GPXNEJASSA-N. The full InChI is InChI=1S/C27H40N2O7/c1-27(2,12-13-30)36-21-16-22(26(34)35-3)29(17-21)25(33)24(19-9-5-4-6-10-19)28-23(32)15-18-8-7-11-20(31)14-18/h7-8,11,14,19,21-22,24,30-31H,4-6,9-10,12-13,15-17H2,1-3H3,(H,28,32)/t21-,22+,24+/m1/s1.

What are the key properties of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 11123995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).