methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate

C18H30N6O7 — CID 155536239

About methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate

methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate (PubChem CID 155536239) has the molecular formula C18H30N6O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
• PubChem CID: 155536239
• Molecular Formula: C18H30N6O7
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.22
• IUPAC Name: methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](C)N
• InChI: InChI=1S/C18H30N6O7/c1-10(19)16(28)21-7-13(25)20-8-14(26)24-6-4-5-12(24)18(30)23-11(2)17(29)22-9-15(27)31-3/h10-12H,4-9,19H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)/t10-,11-,12-/m0/s1
• InChIKey: DBAHKWACOWNHHW-SRVKXCTJSA-N
• XLogP: -3.65
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?

The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate (CID 155536239) is methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](C)N.

What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?

The InChIKey is DBAHKWACOWNHHW-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H30N6O7/c1-10(19)16(28)21-7-13(25)20-8-14(26)24-6-4-5-12(24)18(30)23-11(2)17(29)22-9-15(27)31-3/h10-12H,4-9,19H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)/t10-,11-,12-/m0/s1.

What are the key properties of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?

methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate has a molecular weight of 442.47 g/mol, XLogP of -3.65, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 155536239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).