methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

C38H31ClN4O7S — CID 58717979

About methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate (PubChem CID 58717979) has the molecular formula C38H31ClN4O7S and a molecular weight of 723.21 g/mol. Its IUPAC name is methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
• PubChem CID: 58717979
• Molecular Formula: C38H31ClN4O7S
• Molecular Weight: 723.21 g/mol
• Exact Mass: 722.16
• IUPAC Name: methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)NC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cccc(-c2nnc(C)o2)c1
• InChI: InChI=1S/C38H31ClN4O7S/c1-24-41-42-37(49-24)27-9-8-12-30(22-27)51(46,47)43-33-20-19-28(39)23-32(33)36(44)40-34(38(45)48-2)21-25-15-17-26(18-16-25)31-13-6-7-14-35(31)50-29-10-4-3-5-11-29/h3-20,22-23,34,43H,21H2,1-2H3,(H,40,44)/t34-/m0/s1
• InChIKey: ODAAWNZFGCDZLK-UMSFTDKQSA-N
• XLogP: 7.47
• TPSA: 149.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.21
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate (CID 58717979) is methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)NC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cccc(-c2nnc(C)o2)c1.

What is the InChIKey of methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

The InChIKey is ODAAWNZFGCDZLK-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H31ClN4O7S/c1-24-41-42-37(49-24)27-9-8-12-30(22-27)51(46,47)43-33-20-19-28(39)23-32(33)36(44)40-34(38(45)48-2)21-25-15-17-26(18-16-25)31-13-6-7-14-35(31)50-29-10-4-3-5-11-29/h3-20,22-23,34,43H,21H2,1-2H3,(H,40,44)/t34-/m0/s1.

What are the key properties of methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate has a molecular weight of 723.21 g/mol, XLogP of 7.47, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate is sourced from PubChem (CID 58717979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).