(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid

C21H37N5O6 — CID 25126477

About (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid

(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid (PubChem CID 25126477) has the molecular formula C21H37N5O6 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid
• PubChem CID: 25126477
• Molecular Formula: C21H37N5O6
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.27
• IUPAC Name: (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C
• InChI: InChI=1S/C21H37N5O6/c1-11(2)9-15(25-19(29)14-7-6-8-22-14)18(28)23-10-16(27)26-17(12(3)4)20(30)24-13(5)21(31)32/h11-15,17,22H,6-10H2,1-5H3,(H,23,28)(H,24,30)(H,25,29)(H,26,27)(H,31,32)/t13-,14-,15-,17-/m0/s1
• InChIKey: OOGVLOOEARWPEN-JKQORVJESA-N
• XLogP: -0.88
• TPSA: 165.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid (CID 25126477) is (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid?

The InChIKey is OOGVLOOEARWPEN-JKQORVJESA-N. The full InChI is InChI=1S/C21H37N5O6/c1-11(2)9-15(25-19(29)14-7-6-8-22-14)18(28)23-10-16(27)26-17(12(3)4)20(30)24-13(5)21(31)32/h11-15,17,22H,6-10H2,1-5H3,(H,23,28)(H,24,30)(H,25,29)(H,26,27)(H,31,32)/t13-,14-,15-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid has a molecular weight of 455.56 g/mol, XLogP of -0.88, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 25126477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).