4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C28H48N6O8 — CID 142110629

About 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 142110629) has the molecular formula C28H48N6O8 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 142110629
• Molecular Formula: C28H48N6O8
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.35
• IUPAC Name: 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@@H](C)NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C
• InChI: InChI=1S/C28H48N6O8/c1-8-10-16(4)29-26(40)21-11-9-14-34(21)28(42)18(6)31-27(41)23(15(2)3)33-24(38)17(5)30-25(39)20(32-19(7)35)12-13-22(36)37/h15-18,20-21,23H,8-14H2,1-7H3,(H,29,40)(H,30,39)(H,31,41)(H,32,35)(H,33,38)(H,36,37)/t16-,17?,18+,20?,21?,23?/m1/s1
• InChIKey: JLEHDIFILSBZHT-IXLBOEOBSA-N
• XLogP: -0.20
• TPSA: 203.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 142110629) is 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCC[C@@H](C)NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C.

What is the InChIKey of 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JLEHDIFILSBZHT-IXLBOEOBSA-N. The full InChI is InChI=1S/C28H48N6O8/c1-8-10-16(4)29-26(40)21-11-9-14-34(21)28(42)18(6)31-27(41)23(15(2)3)33-24(38)17(5)30-25(39)20(32-19(7)35)12-13-22(36)37/h15-18,20-21,23H,8-14H2,1-7H3,(H,29,40)(H,30,39)(H,31,41)(H,32,35)(H,33,38)(H,36,37)/t16-,17?,18+,20?,21?,23?/m1/s1.

What are the key properties of 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 596.73 g/mol, XLogP of -0.20, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 142110629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).