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

C41H60F2N8O6 — CID 53233147

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

(2S)-N-[(4-fluorophenyl)methyl]-1-[(2R,9S)-10-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-9-[[(1R)-1-(methylamino)ethoxy]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide (PubChem CID 53233147) has the molecular formula C41H60F2N8O6 and a molecular weight of 798.98 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-1-[(2R,9S)-10-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-9-[[(1R)-1-(methylamino)ethoxy]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-fluorophenyl)methyl]-1-[(2R,9S)-10-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-9-[[(1R)-1-(methylamino)ethoxy]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 53233147
• Molecular Formula: C41H60F2N8O6
• Molecular Weight: 798.98 g/mol
• Exact Mass: 798.46
• IUPAC Name: (2S)-N-[(4-fluorophenyl)methyl]-1-[(2R,9S)-10-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-9-[[(1R)-1-(methylamino)ethoxy]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)ON[C@@H](CCCCCC[C@@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C41H60F2N8O6/c1-27(44-3)37(52)48-33(40(55)50-23-9-13-35(50)38(53)46-25-29-15-19-31(42)20-16-29)11-7-5-6-8-12-34(49-57-28(2)45-4)41(56)51-24-10-14-36(51)39(54)47-26-30-17-21-32(43)22-18-30/h15-22,27-28,33-36,44-45,49H,5-14,23-26H2,1-4H3,(H,46,53)(H,47,54)(H,48,52)/t27-,28+,33+,34-,35-,36-/m0/s1
• InChIKey: KMHOJYSOFURBAV-KXHXYPDXSA-N
• XLogP: 2.77
• TPSA: 173.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.98
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-1-[(2R,9S)-10-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-9-[[(1R)-1-(methylamino)ethoxy]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide (CID 53233147) is (2S)-N-[(4-fluorophenyl)methyl]-1-[(2R,9S)-10-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-9-[[(1R)-1-(methylamino)ethoxy]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is KMHOJYSOFURBAV-KXHXYPDXSA-N. The full InChI is InChI=1S/C41H60F2N8O6/c1-27(44-3)37(52)48-33(40(55)50-23-9-13-35(50)38(53)46-25-29-15-19-31(42)20-16-29)11-7-5-6-8-12-34(49-57-28(2)45-4)41(56)51-24-10-14-36(51)39(54)47-26-30-17-21-32(43)22-18-30/h15-22,27-28,33-36,44-45,49H,5-14,23-26H2,1-4H3,(H,46,53)(H,47,54)(H,48,52)/t27-,28+,33+,34-,35-,36-/m0/s1.

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

(2S)-N-[(4-fluorophenyl)methyl]-1-[(2R,9S)-10-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-9-[[(1R)-1-(methylamino)ethoxy]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide has a molecular weight of 798.98 g/mol, XLogP of 2.77, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-fluorophenyl)methyl]-1-[(2R,9S)-10-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-9-[[(1R)-1-(methylamino)ethoxy]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53233147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).