3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid

C40H37N5O8S — CID 70094286

About 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid

3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid (PubChem CID 70094286) has the molecular formula C40H37N5O8S and a molecular weight of 747.83 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid
• PubChem CID: 70094286
• Molecular Formula: C40H37N5O8S
• Molecular Weight: 747.83 g/mol
• Exact Mass: 747.24
• IUPAC Name: 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid
• SMILES: Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C40H37N5O8S/c1-24-17-25(2)19-29(18-24)39(48)45(3)35(20-26-11-13-27(14-12-26)36-15-16-42-53-36)38(47)43-34(22-30-23-41-33-10-5-4-9-32(30)33)37(46)44-54(51,52)31-8-6-7-28(21-31)40(49)50/h4-19,21,23,34-35,41H,20,22H2,1-3H3,(H,43,47)(H,44,46)(H,49,50)/t34-,35+/m0/s1
• InChIKey: XWALEZSLQAVACM-OIDHKYIRSA-N
• XLogP: 5.05
• TPSA: 191.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.83
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid (CID 70094286) is 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid is Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2cccc(C(=O)O)c2)c1.

What is the InChIKey of 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid?

The InChIKey is XWALEZSLQAVACM-OIDHKYIRSA-N. The full InChI is InChI=1S/C40H37N5O8S/c1-24-17-25(2)19-29(18-24)39(48)45(3)35(20-26-11-13-27(14-12-26)36-15-16-42-53-36)38(47)43-34(22-30-23-41-33-10-5-4-9-32(30)33)37(46)44-54(51,52)31-8-6-7-28(21-31)40(49)50/h4-19,21,23,34-35,41H,20,22H2,1-3H3,(H,43,47)(H,44,46)(H,49,50)/t34-,35+/m0/s1.

What are the key properties of 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid?

3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid has a molecular weight of 747.83 g/mol, XLogP of 5.05, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 70094286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).