(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C25H45N5O6 — CID 175967946

About (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175967946) has the molecular formula C25H45N5O6 and a molecular weight of 511.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175967946
• Molecular Formula: C25H45N5O6
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.34
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C25H45N5O6/c1-14(2)10-17(26)22(32)27-13-21(31)28-18(11-15(3)4)23(33)29-19(12-16(5)6)24(34)30-9-7-8-20(30)25(35)36/h14-20H,7-13,26H2,1-6H3,(H,27,32)(H,28,31)(H,29,33)(H,35,36)/t17-,18-,19-,20-/m0/s1
• InChIKey: ULULUJMGANKZEE-MUGJNUQGSA-N
• XLogP: 0.61
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 175967946) is (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ULULUJMGANKZEE-MUGJNUQGSA-N. The full InChI is InChI=1S/C25H45N5O6/c1-14(2)10-17(26)22(32)27-13-21(31)28-18(11-15(3)4)23(33)29-19(12-16(5)6)24(34)30-9-7-8-20(30)25(35)36/h14-20H,7-13,26H2,1-6H3,(H,27,32)(H,28,31)(H,29,33)(H,35,36)/t17-,18-,19-,20-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 511.66 g/mol, XLogP of 0.61, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175967946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).