2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid

C29H39N5O8S — CID 91186418

About 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid

2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid (PubChem CID 91186418) has the molecular formula C29H39N5O8S and a molecular weight of 617.73 g/mol. Its IUPAC name is 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid
• PubChem CID: 91186418
• Molecular Formula: C29H39N5O8S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.25
• IUPAC Name: 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid
• SMILES: COc1cc(CC(=O)NC(CC(C)C)C2=CC(CC(NS(C)(=O)=O)C(=O)O)ON2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H39N5O8S/c1-17(2)12-23(24-15-20(42-33-24)16-25(28(36)37)34-43(5,39)40)30-27(35)14-19-10-11-22(26(13-19)41-4)32-29(38)31-21-9-7-6-8-18(21)3/h6-11,13,15,17,20,23,25,33-34H,12,14,16H2,1-5H3,(H,30,35)(H,36,37)(H2,31,32,38)
• InChIKey: IRWVHIURZHYERA-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 184.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

The IUPAC name of 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid (CID 91186418) is 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid.

What is the SMILES notation for 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

The canonical SMILES for 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid is COc1cc(CC(=O)NC(CC(C)C)C2=CC(CC(NS(C)(=O)=O)C(=O)O)ON2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

The InChIKey is IRWVHIURZHYERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O8S/c1-17(2)12-23(24-15-20(42-33-24)16-25(28(36)37)34-43(5,39)40)30-27(35)14-19-10-11-22(26(13-19)41-4)32-29(38)31-21-9-7-6-8-18(21)3/h6-11,13,15,17,20,23,25,33-34H,12,14,16H2,1-5H3,(H,30,35)(H,36,37)(H2,31,32,38).

What are the key properties of 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 617.73 g/mol, XLogP of 2.90, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methanesulfonamido)-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 91186418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).