2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

C25H41N7O12 — CID 19367468

About 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 19367468) has the molecular formula C25H41N7O12 and a molecular weight of 631.64 g/mol. Its IUPAC name is 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 19367468
• Molecular Formula: C25H41N7O12
• Molecular Weight: 631.64 g/mol
• Exact Mass: 631.28
• IUPAC Name: 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C25H41N7O12/c1-11(2)9-16(25(43)44)32-24(42)15(10-18(28)34)31-23(41)14(5-8-20(37)38)30-22(40)13(4-7-19(35)36)29-21(39)12(26)3-6-17(27)33/h11-16H,3-10,26H2,1-2H3,(H2,27,33)(H2,28,34)(H,29,39)(H,30,40)(H,31,41)(H,32,42)(H,35,36)(H,37,38)(H,43,44)
• InChIKey: BBDGLEKUOXXABY-UHFFFAOYSA-N
• XLogP: -3.75
• TPSA: 340.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.64
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 19367468) is 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is BBDGLEKUOXXABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O12/c1-11(2)9-16(25(43)44)32-24(42)15(10-18(28)34)31-23(41)14(5-8-20(37)38)30-22(40)13(4-7-19(35)36)29-21(39)12(26)3-6-17(27)33/h11-16H,3-10,26H2,1-2H3,(H2,27,33)(H2,28,34)(H,29,39)(H,30,40)(H,31,41)(H,32,42)(H,35,36)(H,37,38)(H,43,44).

What are the key properties of 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?

2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 631.64 g/mol, XLogP of -3.75, 22 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 19367468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).