(2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid

C36H30N4O8S2 — CID 132509555

About (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 132509555) has the molecular formula C36H30N4O8S2 and a molecular weight of 710.79 g/mol. Its IUPAC name is (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 132509555
• Molecular Formula: C36H30N4O8S2
• Molecular Weight: 710.79 g/mol
• Exact Mass: 710.15
• IUPAC Name: (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid
• SMILES: O=C(CN1C(=O)C2=C(c3cccs3)N(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)C(=O)C2=C1c1cccs1)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C36H30N4O8S2/c41-27(37-23(35(45)46)17-21-9-3-1-4-10-21)19-39-31(25-13-7-15-49-25)29-30(33(39)43)32(26-14-8-16-50-26)40(34(29)44)20-28(42)38-24(36(47)48)18-22-11-5-2-6-12-22/h1-16,23-24H,17-20H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)/t23-,24-/m0/s1
• InChIKey: IAIKFQDLYKCTFG-ZEQRLZLVSA-N
• XLogP: 3.24
• TPSA: 173.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.79
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid (CID 132509555) is (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid is O=C(CN1C(=O)C2=C(c3cccs3)N(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)C(=O)C2=C1c1cccs1)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is IAIKFQDLYKCTFG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H30N4O8S2/c41-27(37-23(35(45)46)17-21-9-3-1-4-10-21)19-39-31(25-13-7-15-49-25)29-30(33(39)43)32(26-14-8-16-50-26)40(34(29)44)20-28(42)38-24(36(47)48)18-22-11-5-2-6-12-22/h1-16,23-24H,17-20H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)/t23-,24-/m0/s1.

What are the key properties of (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 710.79 g/mol, XLogP of 3.24, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 132509555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).