(Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid

C31H44FN3O7 — CID 143056157

About (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid

(Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid (PubChem CID 143056157) has the molecular formula C31H44FN3O7 and a molecular weight of 589.71 g/mol. Its IUPAC name is (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid
• PubChem CID: 143056157
• Molecular Formula: C31H44FN3O7
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.32
• IUPAC Name: (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid
• SMILES: CCCCC/C=C\C(C)C(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C(=O)Cc1ccc(F)cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C31H44FN3O7/c1-5-6-7-8-9-11-21(4)27(30(39)40)34-29(38)24-12-10-17-35(24)26(37)19-33-31(41)42-28(20(2)3)25(36)18-22-13-15-23(32)16-14-22/h9,11,13-16,20-21,24,27-28H,5-8,10,12,17-19H2,1-4H3,(H,33,41)(H,34,38)(H,39,40)/b11-9-/t21?,24-,27?,28?/m0/s1
• InChIKey: HUOJRKMPZSLYCH-CZMSZGPHSA-N
• XLogP: 4.02
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid?

The IUPAC name of (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid (CID 143056157) is (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid.

What is the SMILES notation for (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid?

The canonical SMILES for (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid is CCCCC/C=C\C(C)C(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C(=O)Cc1ccc(F)cc1)C(C)C)C(=O)O.

What is the InChIKey of (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid?

The InChIKey is HUOJRKMPZSLYCH-CZMSZGPHSA-N. The full InChI is InChI=1S/C31H44FN3O7/c1-5-6-7-8-9-11-21(4)27(30(39)40)34-29(38)24-12-10-17-35(24)26(37)19-33-31(41)42-28(20(2)3)25(36)18-22-13-15-23(32)16-14-22/h9,11,13-16,20-21,24,27-28H,5-8,10,12,17-19H2,1-4H3,(H,33,41)(H,34,38)(H,39,40)/b11-9-/t21?,24-,27?,28?/m0/s1.

What are the key properties of (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid?

(Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid has a molecular weight of 589.71 g/mol, XLogP of 4.02, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid is sourced from PubChem (CID 143056157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).