[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

C36H55F3N6O7 — CID 130252229

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 130252229) has the molecular formula C36H55F3N6O7 and a molecular weight of 740.87 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 130252229
• Molecular Formula: C36H55F3N6O7
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.41
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(CCCCCN2C(=O)CC(C(C)C)C2=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C36H55F3N6O7/c1-21(2)26-19-29(46)45(33(26)49)18-9-7-8-12-28(36(37,38)39)44-30(22(3)4)32(48)43-27(11-10-17-41-35(40)51)31(47)42-25-15-13-24(14-16-25)20-52-34(50)23(5)6/h13-16,21-23,26-28,30,44H,7-12,17-20H2,1-6H3,(H,42,47)(H,43,48)(H3,40,41,51)/t26?,27-,28?,30-/m0/s1
• InChIKey: KFALCLVTZIRAJT-RRAAHOODSA-N
• XLogP: 4.39
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	4.39
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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 130252229) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(CCCCCN2C(=O)CC(C(C)C)C2=O)C(F)(F)F)C(C)C)cc1.

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

The InChIKey is KFALCLVTZIRAJT-RRAAHOODSA-N. The full InChI is InChI=1S/C36H55F3N6O7/c1-21(2)26-19-29(46)45(33(26)49)18-9-7-8-12-28(36(37,38)39)44-30(22(3)4)32(48)43-27(11-10-17-41-35(40)51)31(47)42-25-15-13-24(14-16-25)20-52-34(50)23(5)6/h13-16,21-23,26-28,30,44H,7-12,17-20H2,1-6H3,(H,42,47)(H,43,48)(H3,40,41,51)/t26?,27-,28?,30-/m0/s1.

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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 740.87 g/mol, XLogP of 4.39, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 130252229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).