methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate

C32H36N4O9 — CID 57239438

About methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate

methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate (PubChem CID 57239438) has the molecular formula C32H36N4O9 and a molecular weight of 620.66 g/mol. Its IUPAC name is methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate
• PubChem CID: 57239438
• Molecular Formula: C32H36N4O9
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.25
• IUPAC Name: methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate
• SMILES: COC(=O)COCC(=O)N[C@H](CC(=O)OC)c1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)cc1
• InChI: InChI=1S/C32H36N4O9/c1-20-7-5-6-8-24(20)35-32(41)36-25-14-9-21(15-27(25)42-2)16-28(37)33-23-12-10-22(11-13-23)26(17-30(39)43-3)34-29(38)18-45-19-31(40)44-4/h5-15,26H,16-19H2,1-4H3,(H,33,37)(H,34,38)(H2,35,36,41)/t26-/m1/s1
• InChIKey: BVGWXJCSGNNAQN-AREMUKBSSA-N
• XLogP: 3.74
• TPSA: 170.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate?

The IUPAC name of methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate (CID 57239438) is methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate.

What is the SMILES notation for methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate?

The canonical SMILES for methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate is COC(=O)COCC(=O)N[C@H](CC(=O)OC)c1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)cc1.

What is the InChIKey of methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate?

The InChIKey is BVGWXJCSGNNAQN-AREMUKBSSA-N. The full InChI is InChI=1S/C32H36N4O9/c1-20-7-5-6-8-24(20)35-32(41)36-25-14-9-21(15-27(25)42-2)16-28(37)33-23-12-10-22(11-13-23)26(17-30(39)43-3)34-29(38)18-45-19-31(40)44-4/h5-15,26H,16-19H2,1-4H3,(H,33,37)(H,34,38)(H2,35,36,41)/t26-/m1/s1.

What are the key properties of methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate?

methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate has a molecular weight of 620.66 g/mol, XLogP of 3.74, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate is sourced from PubChem (CID 57239438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).