(E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid

C25H30N2O7S2 — CID 59954147

About (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid

(E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid (PubChem CID 59954147) has the molecular formula C25H30N2O7S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid
• PubChem CID: 59954147
• Molecular Formula: C25H30N2O7S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.15
• IUPAC Name: (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid
• SMILES: COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N/C(=C/C(=O)O)C(=O)CSCc2cccs2)C(C)C)c1
• InChI: InChI=1S/C25H30N2O7S2/c1-15(2)24(27-22(29)11-16-10-17(33-3)7-8-21(16)34-4)25(32)26-19(12-23(30)31)20(28)14-35-13-18-6-5-9-36-18/h5-10,12,15,24H,11,13-14H2,1-4H3,(H,26,32)(H,27,29)(H,30,31)/b19-12+/t24-/m0/s1
• InChIKey: SJWFXSAHHKIAOA-BLGDVBTISA-N
• XLogP: 3.04
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid?

The IUPAC name of (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid (CID 59954147) is (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid.

What is the SMILES notation for (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid?

The canonical SMILES for (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid is COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N/C(=C/C(=O)O)C(=O)CSCc2cccs2)C(C)C)c1.

What is the InChIKey of (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid?

The InChIKey is SJWFXSAHHKIAOA-BLGDVBTISA-N. The full InChI is InChI=1S/C25H30N2O7S2/c1-15(2)24(27-22(29)11-16-10-17(33-3)7-8-21(16)34-4)25(32)26-19(12-23(30)31)20(28)14-35-13-18-6-5-9-36-18/h5-10,12,15,24H,11,13-14H2,1-4H3,(H,26,32)(H,27,29)(H,30,31)/b19-12+/t24-/m0/s1.

What are the key properties of (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid?

(E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid has a molecular weight of 534.66 g/mol, XLogP of 3.04, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(thiophen-2-ylmethylsulfanyl)pent-2-enoic acid is sourced from PubChem (CID 59954147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).