methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate

C28H41N3O6 — CID 175379745

About methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate

methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate (PubChem CID 175379745) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
• PubChem CID: 175379745
• Molecular Formula: C28H41N3O6
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.30
• IUPAC Name: methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
• SMILES: COC(=O)[C@H](CC1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(c1ccccc1)C(C)C
• InChI: InChI=1S/C28H41N3O6/c1-18(2)24(20-12-8-5-9-13-20)37-28(35)31-22(16-19-10-6-4-7-11-19)26(33)30-23(27(34)36-3)17-21-14-15-29-25(21)32/h5,8-9,12-13,18-19,21-24H,4,6-7,10-11,14-17H2,1-3H3,(H,29,32)(H,30,33)(H,31,35)/t21?,22-,23-,24?/m0/s1
• InChIKey: MVJKFXQVEDLSCD-XZZNXKJUSA-N
• XLogP: 3.63
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate (CID 175379745) is methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate is COC(=O)[C@H](CC1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(c1ccccc1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?

The InChIKey is MVJKFXQVEDLSCD-XZZNXKJUSA-N. The full InChI is InChI=1S/C28H41N3O6/c1-18(2)24(20-12-8-5-9-13-20)37-28(35)31-22(16-19-10-6-4-7-11-19)26(33)30-23(27(34)36-3)17-21-14-15-29-25(21)32/h5,8-9,12-13,18-19,21-24H,4,6-7,10-11,14-17H2,1-3H3,(H,29,32)(H,30,33)(H,31,35)/t21?,22-,23-,24?/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?

methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate has a molecular weight of 515.65 g/mol, XLogP of 3.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate is sourced from PubChem (CID 175379745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).