2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C29H48N6O9 — CID 22211402

About 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 22211402) has the molecular formula C29H48N6O9 and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22211402
• Molecular Formula: C29H48N6O9
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.35
• IUPAC Name: 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(CC)NC(=O)NC1CCCN(C(CC(=O)N2CCCC2)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C1=O
• InChI: InChI=1S/C29H48N6O9/c1-5-18(6-2)30-29(44)33-19-10-9-13-35(27(19)41)22(16-23(36)34-11-7-8-12-34)26(40)31-20(15-24(37)38)25(39)32-21(28(42)43)14-17(3)4/h17-22H,5-16H2,1-4H3,(H,31,40)(H,32,39)(H,37,38)(H,42,43)(H2,30,33,44)
• InChIKey: MDTBEWVYKFAVOG-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 214.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 22211402) is 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CCC(CC)NC(=O)NC1CCCN(C(CC(=O)N2CCCC2)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C1=O.

What is the InChIKey of 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is MDTBEWVYKFAVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N6O9/c1-5-18(6-2)30-29(44)33-19-10-9-13-35(27(19)41)22(16-23(36)34-11-7-8-12-34)26(40)31-20(15-24(37)38)25(39)32-21(28(42)43)14-17(3)4/h17-22H,5-16H2,1-4H3,(H,31,40)(H,32,39)(H,37,38)(H,42,43)(H2,30,33,44).

What are the key properties of 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 624.74 g/mol, XLogP of 0.42, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22211402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).