1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide

C30H46F3N5O7 — CID 118612270

About 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide

1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 118612270) has the molecular formula C30H46F3N5O7 and a molecular weight of 645.72 g/mol. Its IUPAC name is 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide
• PubChem CID: 118612270
• Molecular Formula: C30H46F3N5O7
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.33
• IUPAC Name: 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide
• SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NCCOCCOCCN)cc1)C(C)C)C(O)C(F)(F)F
• InChI: InChI=1S/C30H46F3N5O7/c1-18(2)23(25(39)30(31,32)33)36-28(42)22-6-5-13-38(22)29(43)24(19(3)4)37-27(41)21-9-7-20(8-10-21)26(40)35-12-15-45-17-16-44-14-11-34/h7-10,18-19,22-25,39H,5-6,11-17,34H2,1-4H3,(H,35,40)(H,36,42)(H,37,41)/t22-,23?,24-,25?/m0/s1
• InChIKey: ROKAWNQPCSOEFJ-UGDMEMNTSA-N
• XLogP: 1.22
• TPSA: 172.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide (CID 118612270) is 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NCCOCCOCCN)cc1)C(C)C)C(O)C(F)(F)F.

What is the InChIKey of 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide?

The InChIKey is ROKAWNQPCSOEFJ-UGDMEMNTSA-N. The full InChI is InChI=1S/C30H46F3N5O7/c1-18(2)23(25(39)30(31,32)33)36-28(42)22-6-5-13-38(22)29(43)24(19(3)4)37-27(41)21-9-7-20(8-10-21)26(40)35-12-15-45-17-16-44-14-11-34/h7-10,18-19,22-25,39H,5-6,11-17,34H2,1-4H3,(H,35,40)(H,36,42)(H,37,41)/t22-,23?,24-,25?/m0/s1.

What are the key properties of 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide?

1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 645.72 g/mol, XLogP of 1.22, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 118612270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).