[4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

C35H53F3N6O7 — CID 130252217

About [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 130252217) has the molecular formula C35H53F3N6O7 and a molecular weight of 726.84 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 130252217
• Molecular Formula: C35H53F3N6O7
• Molecular Weight: 726.84 g/mol
• Exact Mass: 726.39
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CCC1CC(=O)N(CCCCCC(NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)C)cc2)C(C)C)C(F)(F)F)C1=O
• InChI: InChI=1S/C35H53F3N6O7/c1-6-24-19-28(45)44(32(24)48)18-9-7-8-12-27(35(36,37)38)43-29(21(2)3)31(47)42-26(11-10-17-40-34(39)50)30(46)41-25-15-13-23(14-16-25)20-51-33(49)22(4)5/h13-16,21-22,24,26-27,29,43H,6-12,17-20H2,1-5H3,(H,41,46)(H,42,47)(H3,39,40,50)
• InChIKey: QWFJNMXVTVRFGS-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.84
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 130252217) is [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is CCC1CC(=O)N(CCCCCC(NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)C)cc2)C(C)C)C(F)(F)F)C1=O.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is QWFJNMXVTVRFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53F3N6O7/c1-6-24-19-28(45)44(32(24)48)18-9-7-8-12-27(35(36,37)38)43-29(21(2)3)31(47)42-26(11-10-17-40-34(39)50)30(46)41-25-15-13-23(14-16-25)20-51-33(49)22(4)5/h13-16,21-22,24,26-27,29,43H,6-12,17-20H2,1-5H3,(H,41,46)(H,42,47)(H3,39,40,50).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

[4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 726.84 g/mol, XLogP of 4.15, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 130252217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).