[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate

C35H55FN6O9 — CID 155336403

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 155336403) has the molecular formula C35H55FN6O9 and a molecular weight of 722.86 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 155336403
• Molecular Formula: C35H55FN6O9
• Molecular Weight: 722.86 g/mol
• Exact Mass: 722.40
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate
• SMILES: CCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2C[C@@H](F)C[C@H]2COC(=O)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C35H55FN6O9/c1-7-16-49-17-14-28(43)41-29(22(2)3)31(45)40-27(9-8-15-38-33(37)47)30(44)39-25-12-10-23(11-13-25)20-51-34(48)42-19-24(36)18-26(42)21-50-32(46)35(4,5)6/h10-13,22,24,26-27,29H,7-9,14-21H2,1-6H3,(H,39,44)(H,40,45)(H,41,43)(H3,37,38,47)/t24-,26-,27-,29-/m0/s1
• InChIKey: CALSQLPZHQIWBT-CXXWFMJBSA-N
• XLogP: 3.15
• TPSA: 207.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.86
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate (CID 155336403) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate is CCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2C[C@@H](F)C[C@H]2COC(=O)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is CALSQLPZHQIWBT-CXXWFMJBSA-N. The full InChI is InChI=1S/C35H55FN6O9/c1-7-16-49-17-14-28(43)41-29(22(2)3)31(45)40-27(9-8-15-38-33(37)47)30(44)39-25-12-10-23(11-13-25)20-51-34(48)42-19-24(36)18-26(42)21-50-32(46)35(4,5)6/h10-13,22,24,26-27,29H,7-9,14-21H2,1-6H3,(H,39,44)(H,40,45)(H,41,43)(H3,37,38,47)/t24-,26-,27-,29-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 722.86 g/mol, XLogP of 3.15, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(3-propoxypropanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (2S,4S)-2-(2,2-dimethylpropanoyloxymethyl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 155336403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).