methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C33H40FN3O6 — CID 69348318

About methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 69348318) has the molecular formula C33H40FN3O6 and a molecular weight of 593.70 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• PubChem CID: 69348318
• Molecular Formula: C33H40FN3O6
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.29
• IUPAC Name: methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• SMILES: COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)c(F)c2)cc1NC(=O)Nc1c(C)cc(C)cc1C)[C@@H](C)OC(C)(C)C
• InChI: InChI=1S/C33H40FN3O6/c1-18-14-19(2)28(20(3)15-18)37-32(40)35-26-17-23(22-11-13-27(41-8)25(34)16-22)10-12-24(26)30(38)36-29(31(39)42-9)21(4)43-33(5,6)7/h10-17,21,29H,1-9H3,(H,36,38)(H2,35,37,40)/t21-,29+/m1/s1
• InChIKey: DPGGMAFWXOFWDE-PBBNMVCDSA-N
• XLogP: 6.55
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The IUPAC name of methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 69348318) is methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

What is the SMILES notation for methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The canonical SMILES for methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)c(F)c2)cc1NC(=O)Nc1c(C)cc(C)cc1C)[C@@H](C)OC(C)(C)C.

What is the InChIKey of methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The InChIKey is DPGGMAFWXOFWDE-PBBNMVCDSA-N. The full InChI is InChI=1S/C33H40FN3O6/c1-18-14-19(2)28(20(3)15-18)37-32(40)35-26-17-23(22-11-13-27(41-8)25(34)16-22)10-12-24(26)30(38)36-29(31(39)42-9)21(4)43-33(5,6)7/h10-17,21,29H,1-9H3,(H,36,38)(H2,35,37,40)/t21-,29+/m1/s1.

What are the key properties of methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 593.70 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 69348318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).