(3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C28H37N5O9S — CID 165140826

About (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 165140826) has the molecular formula C28H37N5O9S and a molecular weight of 619.70 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 165140826
• Molecular Formula: C28H37N5O9S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.23
• IUPAC Name: (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CCSC1CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)Nc2ccc(CO)cc2)C1=O
• InChI: InChI=1S/C28H37N5O9S/c1-3-43-21-14-23(36)33(28(21)42)12-10-22(35)29-16(2)25(39)31-19(13-24(37)38)27(41)32-11-4-5-20(32)26(40)30-18-8-6-17(15-34)7-9-18/h6-9,16,19-21,34H,3-5,10-15H2,1-2H3,(H,29,35)(H,30,40)(H,31,39)(H,37,38)/t16-,19-,20-,21?/m0/s1
• InChIKey: BUYBINSCMGTBBD-GCHAPIFMSA-N
• XLogP: -0.16
• TPSA: 202.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 165140826) is (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CCSC1CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)Nc2ccc(CO)cc2)C1=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is BUYBINSCMGTBBD-GCHAPIFMSA-N. The full InChI is InChI=1S/C28H37N5O9S/c1-3-43-21-14-23(36)33(28(21)42)12-10-22(35)29-16(2)25(39)31-19(13-24(37)38)27(41)32-11-4-5-20(32)26(40)30-18-8-6-17(15-34)7-9-18/h6-9,16,19-21,34H,3-5,10-15H2,1-2H3,(H,29,35)(H,30,40)(H,31,39)(H,37,38)/t16-,19-,20-,21?/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 619.70 g/mol, XLogP of -0.16, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]-4-[(2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 165140826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).