ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate

C34H32ClF8N5O7 — CID 170314771

About ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate

ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate (PubChem CID 170314771) has the molecular formula C34H32ClF8N5O7 and a molecular weight of 810.09 g/mol. Its IUPAC name is ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
• PubChem CID: 170314771
• Molecular Formula: C34H32ClF8N5O7
• Molecular Weight: 810.09 g/mol
• Exact Mass: 809.19
• IUPAC Name: ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
• SMILES: CCOC(=O)CN(NC(=O)C(NC(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1)C(=O)COc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C34H32ClF8N5O7/c1-5-54-21(50)13-48(20(49)14-55-28-25(39)23(37)22(36)24(38)26(28)40)47-31(52)27(15-7-6-8-17(11-15)34(41,42)43)45-32(53)29(33(2,3)4)46-30(51)16-9-10-19(44)18(35)12-16/h6-12,27,29H,5,13-14,44H2,1-4H3,(H,45,53)(H,46,51)(H,47,52)
• InChIKey: DYKXRSXHXNDWOR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 169.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.09
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate (CID 170314771) is ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate is CCOC(=O)CN(NC(=O)C(NC(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1)C(=O)COc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?

The InChIKey is DYKXRSXHXNDWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF8N5O7/c1-5-54-21(50)13-48(20(49)14-55-28-25(39)23(37)22(36)24(38)26(28)40)47-31(52)27(15-7-6-8-17(11-15)34(41,42)43)45-32(53)29(33(2,3)4)46-30(51)16-9-10-19(44)18(35)12-16/h6-12,27,29H,5,13-14,44H2,1-4H3,(H,45,53)(H,46,51)(H,47,52).

What are the key properties of ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?

ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate has a molecular weight of 810.09 g/mol, XLogP of 5.14, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate is sourced from PubChem (CID 170314771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).