methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate

C34H37N3O10S — CID 58746898

About methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate

methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate (PubChem CID 58746898) has the molecular formula C34H37N3O10S and a molecular weight of 679.75 g/mol. Its IUPAC name is methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate
• PubChem CID: 58746898
• Molecular Formula: C34H37N3O10S
• Molecular Weight: 679.75 g/mol
• Exact Mass: 679.22
• IUPAC Name: methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate
• SMILES: C=Cc1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1C1CC(=O)NS1(=O)=O
• InChI: InChI=1S/C34H37N3O10S/c1-3-24-18-23(14-15-25(24)29-20-30(39)37-48(29,43)44)19-26(36-34(42)47-21-22-10-5-4-6-11-22)32(40)35-16-7-8-17-46-28-13-9-12-27(38)31(28)33(41)45-2/h3-6,9-15,18,26,29,38H,1,7-8,16-17,19-21H2,2H3,(H,35,40)(H,36,42)(H,37,39)/t26-,29?/m0/s1
• InChIKey: MGRORXZLMJCTJH-QUWDGAPNSA-N
• XLogP: 3.53
• TPSA: 186.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.75
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate?

The IUPAC name of methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate (CID 58746898) is methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate.

What is the SMILES notation for methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate?

The canonical SMILES for methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate is C=Cc1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1C1CC(=O)NS1(=O)=O.

What is the InChIKey of methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate?

The InChIKey is MGRORXZLMJCTJH-QUWDGAPNSA-N. The full InChI is InChI=1S/C34H37N3O10S/c1-3-24-18-23(14-15-25(24)29-20-30(39)37-48(29,43)44)19-26(36-34(42)47-21-22-10-5-4-6-11-22)32(40)35-16-7-8-17-46-28-13-9-12-27(38)31(28)33(41)45-2/h3-6,9-15,18,26,29,38H,1,7-8,16-17,19-21H2,2H3,(H,35,40)(H,36,42)(H,37,39)/t26-,29?/m0/s1.

What are the key properties of methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate?

methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate has a molecular weight of 679.75 g/mol, XLogP of 3.53, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(2S)-3-[3-ethenyl-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxybenzoate is sourced from PubChem (CID 58746898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).