2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C26H43N5O10 — CID 85338091

About 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 85338091) has the molecular formula C26H43N5O10 and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 85338091
• Molecular Formula: C26H43N5O10
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.30
• IUPAC Name: 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C26H43N5O10/c1-5-14(4)21(30-22(36)15(8-10-18(32)33)28-24(38)20(27)13(2)3)25(39)31-12-6-7-17(31)23(37)29-16(26(40)41)9-11-19(34)35/h13-17,20-21H,5-12,27H2,1-4H3,(H,28,38)(H,29,37)(H,30,36)(H,32,33)(H,34,35)(H,40,41)
• InChIKey: NVPOPSZOSXDRSP-UHFFFAOYSA-N
• XLogP: -0.72
• TPSA: 245.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 85338091) is 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is NVPOPSZOSXDRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O10/c1-5-14(4)21(30-22(36)15(8-10-18(32)33)28-24(38)20(27)13(2)3)25(39)31-12-6-7-17(31)23(37)29-16(26(40)41)9-11-19(34)35/h13-17,20-21H,5-12,27H2,1-4H3,(H,28,38)(H,29,37)(H,30,36)(H,32,33)(H,34,35)(H,40,41).

What are the key properties of 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 585.66 g/mol, XLogP of -0.72, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 85338091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).