methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C36H48N4O5 — CID 135028546

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 135028546) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• PubChem CID: 135028546
• Molecular Formula: C36H48N4O5
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.36
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• SMILES: CCc1c(C)[nH]c(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c1C
• InChI: InChI=1S/C36H48N4O5/c1-7-28-24(4)29(37-25(28)5)18-19-33(41)38-31(21-26-14-10-8-11-15-26)35(43)39-30(20-23(2)3)34(42)40-32(36(44)45-6)22-27-16-12-9-13-17-27/h8-17,23,30-32,37H,7,18-22H2,1-6H3,(H,38,41)(H,39,43)(H,40,42)/t30-,31-,32-/m0/s1
• InChIKey: VWRRBYUBDYZHTG-CPCREDONSA-N
• XLogP: 4.29
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 135028546) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is CCc1c(C)[nH]c(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c1C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The InChIKey is VWRRBYUBDYZHTG-CPCREDONSA-N. The full InChI is InChI=1S/C36H48N4O5/c1-7-28-24(4)29(37-25(28)5)18-19-33(41)38-31(21-26-14-10-8-11-15-26)35(43)39-30(20-23(2)3)34(42)40-32(36(44)45-6)22-27-16-12-9-13-17-27/h8-17,23,30-32,37H,7,18-22H2,1-6H3,(H,38,41)(H,39,43)(H,40,42)/t30-,31-,32-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 616.80 g/mol, XLogP of 4.29, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 135028546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).