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

C32H35N3O10S — CID 58746718

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

methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate (PubChem CID 58746718) has the molecular formula C32H35N3O10S and a molecular weight of 653.71 g/mol. Its IUPAC name is methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate
• PubChem CID: 58746718
• Molecular Formula: C32H35N3O10S
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.20
• IUPAC Name: methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate
• SMILES: COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H35N3O10S/c1-43-31(39)29-25(36)10-7-11-26(29)44-17-6-5-16-33-30(38)24(34-32(40)45-20-22-8-3-2-4-9-22)18-21-12-14-23(15-13-21)27-19-28(37)35-46(27,41)42/h2-4,7-15,24,27,36H,5-6,16-20H2,1H3,(H,33,38)(H,34,40)(H,35,37)/t24-,27?/m0/s1
• InChIKey: KKZJARBLCMKNRH-BXXZMZEQSA-N
• XLogP: 2.88
• TPSA: 186.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	2.88
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-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate?

The IUPAC name of methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate (CID 58746718) is methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate.

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

The canonical SMILES for methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate is COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)OCc1ccccc1.

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

The InChIKey is KKZJARBLCMKNRH-BXXZMZEQSA-N. The full InChI is InChI=1S/C32H35N3O10S/c1-43-31(39)29-25(36)10-7-11-26(29)44-17-6-5-16-33-30(38)24(34-32(40)45-20-22-8-3-2-4-9-22)18-21-12-14-23(15-13-21)27-19-28(37)35-46(27,41)42/h2-4,7-15,24,27,36H,5-6,16-20H2,1H3,(H,33,38)(H,34,40)(H,35,37)/t24-,27?/m0/s1.

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

methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate has a molecular weight of 653.71 g/mol, XLogP of 2.88, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate is sourced from PubChem (CID 58746718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).