methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate

C35H42N4O9S — CID 58746758

About methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate

methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate (PubChem CID 58746758) has the molecular formula C35H42N4O9S and a molecular weight of 694.81 g/mol. Its IUPAC name is methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate
• PubChem CID: 58746758
• Molecular Formula: C35H42N4O9S
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.27
• IUPAC Name: methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate
• SMILES: COC(=O)c1c(O)cccc1OCCCCNC[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O
• InChI: InChI=1S/C35H42N4O9S/c1-23(40)37-28(20-24-9-4-3-5-10-24)34(43)38-27(19-25-13-15-26(16-14-25)31-21-32(42)39-49(31,45)46)22-36-17-6-7-18-48-30-12-8-11-29(41)33(30)35(44)47-2/h3-5,8-16,27-28,31,36,41H,6-7,17-22H2,1-2H3,(H,37,40)(H,38,43)(H,39,42)/t27-,28-,31?/m0/s1
• InChIKey: AXFUPSBHGPKTOF-PWDXKWARSA-N
• XLogP: 2.29
• TPSA: 189.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
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)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate?

The IUPAC name of methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate (CID 58746758) is methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate.

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

The canonical SMILES for methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate is COC(=O)c1c(O)cccc1OCCCCNC[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O.

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

The InChIKey is AXFUPSBHGPKTOF-PWDXKWARSA-N. The full InChI is InChI=1S/C35H42N4O9S/c1-23(40)37-28(20-24-9-4-3-5-10-24)34(43)38-27(19-25-13-15-26(16-14-25)31-21-32(42)39-49(31,45)46)22-36-17-6-7-18-48-30-12-8-11-29(41)33(30)35(44)47-2/h3-5,8-16,27-28,31,36,41H,6-7,17-22H2,1-2H3,(H,37,40)(H,38,43)(H,39,42)/t27-,28-,31?/m0/s1.

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

methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate has a molecular weight of 694.81 g/mol, XLogP of 2.29, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propyl]amino]butoxy]-6-hydroxybenzoate is sourced from PubChem (CID 58746758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).