3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline

C37H39F6N5O7 — CID 142168162

About 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline

3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline (PubChem CID 142168162) has the molecular formula C37H39F6N5O7 and a molecular weight of 779.74 g/mol. Its IUPAC name is 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline.

Molecular Properties

• Compound Name: 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline
• PubChem CID: 142168162
• Molecular Formula: C37H39F6N5O7
• Molecular Weight: 779.74 g/mol
• Exact Mass: 779.28
• IUPAC Name: 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline
• SMILES: CNc1ccccc1C.COc1cc(CN2C(=O)N(C(CC3CC3)C(=O)NC(CC(=O)O)c3ccccc3)C(=O)C2(C(F)(F)F)C(F)(F)F)ccc1NC=O
• InChI: InChI=1S/C29H28F6N4O7.C8H11N/c1-46-22-12-17(9-10-19(22)36-15-40)14-38-26(45)39(25(44)27(38,28(30,31)32)29(33,34)35)21(11-16-7-8-16)24(43)37-20(13-23(41)42)18-5-3-2-4-6-18;1-7-5-3-4-6-8(7)9-2/h2-6,9-10,12,15-16,20-21H,7-8,11,13-14H2,1H3,(H,36,40)(H,37,43)(H,41,42);3-6,9H,1-2H3
• InChIKey: WBNSGRGUDQTUMQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.74
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline?

The IUPAC name of 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline (CID 142168162) is 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline.

What is the SMILES notation for 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline?

The canonical SMILES for 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline is CNc1ccccc1C.COc1cc(CN2C(=O)N(C(CC3CC3)C(=O)NC(CC(=O)O)c3ccccc3)C(=O)C2(C(F)(F)F)C(F)(F)F)ccc1NC=O.

What is the InChIKey of 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline?

The InChIKey is WBNSGRGUDQTUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N4O7.C8H11N/c1-46-22-12-17(9-10-19(22)36-15-40)14-38-26(45)39(25(44)27(38,28(30,31)32)29(33,34)35)21(11-16-7-8-16)24(43)37-20(13-23(41)42)18-5-3-2-4-6-18;1-7-5-3-4-6-8(7)9-2/h2-6,9-10,12,15-16,20-21H,7-8,11,13-14H2,1H3,(H,36,40)(H,37,43)(H,41,42);3-6,9H,1-2H3.

What are the key properties of 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline?

3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline has a molecular weight of 779.74 g/mol, XLogP of 6.43, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyclopropyl-2-[3-[(4-formamido-3-methoxyphenyl)methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid;N,2-dimethylaniline is sourced from PubChem (CID 142168162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).