methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate

C20H34N4O8 — CID 22214008

About methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate

methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate (PubChem CID 22214008) has the molecular formula C20H34N4O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate
• PubChem CID: 22214008
• Molecular Formula: C20H34N4O8
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.24
• IUPAC Name: methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(C)O
• InChI: InChI=1S/C20H34N4O8/c1-11(16(27)23-15(12(2)25)18(29)31-6)22-17(28)13-8-7-9-24(13)14(26)10-21-19(30)32-20(3,4)5/h11-13,15,25H,7-10H2,1-6H3,(H,21,30)(H,22,28)(H,23,27)/t11-,12?,13-,15-/m0/s1
• InChIKey: WKFCMKWUNDKVDJ-CCYBCXGMSA-N
• XLogP: -0.95
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate?

The IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate (CID 22214008) is methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(C)O.

What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate?

The InChIKey is WKFCMKWUNDKVDJ-CCYBCXGMSA-N. The full InChI is InChI=1S/C20H34N4O8/c1-11(16(27)23-15(12(2)25)18(29)31-6)22-17(28)13-8-7-9-24(13)14(26)10-21-19(30)32-20(3,4)5/h11-13,15,25H,7-10H2,1-6H3,(H,21,30)(H,22,28)(H,23,27)/t11-,12?,13-,15-/m0/s1.

What are the key properties of methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate?

methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate has a molecular weight of 458.51 g/mol, XLogP of -0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 22214008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).