methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate

C21H36N4O7 — CID 124775290

About methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate (PubChem CID 124775290) has the molecular formula C21H36N4O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate
• PubChem CID: 124775290
• Molecular Formula: C21H36N4O7
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.26
• IUPAC Name: methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)OC
• InChI: InChI=1S/C21H36N4O7/c1-6-12(4)17(21(31)32-5)25-19(29)14(9-11(2)3)23-20(30)15(10-26)24-18(28)13-7-8-16(27)22-13/h11-15,17,26H,6-10H2,1-5H3,(H,22,27)(H,23,30)(H,24,28)(H,25,29)/t12-,13-,14-,15+,17-/m0/s1
• InChIKey: AKKNPRSVNKMTLR-JGFGOLAASA-N
• XLogP: -1.02
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate?

The IUPAC name of methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate (CID 124775290) is methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate.

What is the SMILES notation for methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate?

The canonical SMILES for methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)OC.

What is the InChIKey of methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate?

The InChIKey is AKKNPRSVNKMTLR-JGFGOLAASA-N. The full InChI is InChI=1S/C21H36N4O7/c1-6-12(4)17(21(31)32-5)25-19(29)14(9-11(2)3)23-20(30)15(10-26)24-18(28)13-7-8-16(27)22-13/h11-15,17,26H,6-10H2,1-5H3,(H,22,27)(H,23,30)(H,24,28)(H,25,29)/t12-,13-,14-,15+,17-/m0/s1.

What are the key properties of methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate?

methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate has a molecular weight of 456.54 g/mol, XLogP of -1.02, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 124775290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).