(2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide

C44H62F2N6O6 — CID 58384249

About (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide (PubChem CID 58384249) has the molecular formula C44H62F2N6O6 and a molecular weight of 809.01 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 58384249
• Molecular Formula: C44H62F2N6O6
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.47
• IUPAC Name: (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H](CCCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCCC1C(=O)CCc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C44H62F2N6O6/c1-5-29(2)40(54)49-35(44(58)52-27-11-15-38(52)42(56)48-28-32-18-23-34(46)24-19-32)12-8-6-7-9-13-36(50-41(55)30(3)47-4)43(57)51-26-10-14-37(51)39(53)25-20-31-16-21-33(45)22-17-31/h16-19,21-24,29-30,35-38,47H,5-15,20,25-28H2,1-4H3,(H,48,56)(H,49,54)(H,50,55)/t29-,30+,35+,36+,37?,38+/m1/s1
• InChIKey: IDNSEZRHNGURQU-GWXOFVTJSA-N
• XLogP: 4.73
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide (CID 58384249) is (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@@H](CCCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCCC1C(=O)CCc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1.

What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide?

The InChIKey is IDNSEZRHNGURQU-GWXOFVTJSA-N. The full InChI is InChI=1S/C44H62F2N6O6/c1-5-29(2)40(54)49-35(44(58)52-27-11-15-38(52)42(56)48-28-32-18-23-34(46)24-19-32)12-8-6-7-9-13-36(50-41(55)30(3)47-4)43(57)51-26-10-14-37(51)39(53)25-20-31-16-21-33(45)22-17-31/h16-19,21-24,29-30,35-38,47H,5-15,20,25-28H2,1-4H3,(H,48,56)(H,49,54)(H,50,55)/t29-,30+,35+,36+,37?,38+/m1/s1.

What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide has a molecular weight of 809.01 g/mol, XLogP of 4.73, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).