methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate

C20H35N5O6S — CID 176932358

About methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate (PubChem CID 176932358) has the molecular formula C20H35N5O6S and a molecular weight of 473.60 g/mol. Its IUPAC name is methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate
• PubChem CID: 176932358
• Molecular Formula: C20H35N5O6S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.23
• IUPAC Name: methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)CNC[C@](C)(C=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C
• InChI: InChI=1S/C20H35N5O6S/c1-20(13-26,12-21-10-16(27)22-11-17(28)31-3)24-18(29)14(7-9-32-4)23-19(30)15-6-5-8-25(15)2/h13-15,21H,5-12H2,1-4H3,(H,22,27)(H,23,30)(H,24,29)/t14-,15-,20+/m0/s1
• InChIKey: OUOLYXSYXZTZNF-AUSJPIAWSA-N
• XLogP: -1.73
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate (CID 176932358) is methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC[C@](C)(C=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C.

What is the InChIKey of methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate?

The InChIKey is OUOLYXSYXZTZNF-AUSJPIAWSA-N. The full InChI is InChI=1S/C20H35N5O6S/c1-20(13-26,12-21-10-16(27)22-11-17(28)31-3)24-18(29)14(7-9-32-4)23-19(30)15-6-5-8-25(15)2/h13-15,21H,5-12H2,1-4H3,(H,22,27)(H,23,30)(H,24,29)/t14-,15-,20+/m0/s1.

What are the key properties of methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate?

methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate has a molecular weight of 473.60 g/mol, XLogP of -1.73, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 176932358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).