ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid

C29H30F3N5O9S — CID 131721680

About ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid

ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 131721680) has the molecular formula C29H30F3N5O9S and a molecular weight of 681.65 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 131721680
• Molecular Formula: C29H30F3N5O9S
• Molecular Weight: 681.65 g/mol
• Exact Mass: 681.17
• IUPAC Name: ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1)c1cccnc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29N5O7S.C2HF3O2/c1-3-39-25(34)15-23(20-7-5-13-28-16-20)31-24(33)17-29-26(35)19-6-4-8-21(14-19)30-27(36)32-40(37,38)22-11-9-18(2)10-12-22;3-2(4,5)1(6)7/h4-14,16,23H,3,15,17H2,1-2H3,(H,29,35)(H,31,33)(H2,30,32,36);(H,6,7)
• InChIKey: KPVYTGLADWSUHW-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 209.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid (CID 131721680) is ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1)c1cccnc1.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is KPVYTGLADWSUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O7S.C2HF3O2/c1-3-39-25(34)15-23(20-7-5-13-28-16-20)31-24(33)17-29-26(35)19-6-4-8-21(14-19)30-27(36)32-40(37,38)22-11-9-18(2)10-12-22;3-2(4,5)1(6)7/h4-14,16,23H,3,15,17H2,1-2H3,(H,29,35)(H,31,33)(H2,30,32,36);(H,6,7).

What are the key properties of ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid?

ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 681.65 g/mol, XLogP of 3.07, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131721680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).