(2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid

C36H53FN2O10 — CID 130176860

About (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid

(2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid (PubChem CID 130176860) has the molecular formula C36H53FN2O10 and a molecular weight of 692.82 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid
• PubChem CID: 130176860
• Molecular Formula: C36H53FN2O10
• Molecular Weight: 692.82 g/mol
• Exact Mass: 692.37
• IUPAC Name: (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid
• SMILES: C[C@@H](OC(=O)[C@H](CC1CC1)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C36H53FN2O10/c1-22(31(41)42)47-32(43)27(19-23-9-10-23)38(7)30(40)29(20-24-11-13-25(14-12-24)26-15-17-46-18-16-26)48-33(44)28(21-36(5,6)37)39(8)34(45)49-35(2,3)4/h11-14,22-23,26-29H,9-10,15-21H2,1-8H3,(H,41,42)/t22-,27+,28+,29-/m1/s1
• InChIKey: JKWHLDTZYUJNJD-KZNIJNHCSA-N
• XLogP: 5.05
• TPSA: 148.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.82
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid?

The IUPAC name of (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid (CID 130176860) is (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid?

The canonical SMILES for (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid is C[C@@H](OC(=O)[C@H](CC1CC1)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid?

The InChIKey is JKWHLDTZYUJNJD-KZNIJNHCSA-N. The full InChI is InChI=1S/C36H53FN2O10/c1-22(31(41)42)47-32(43)27(19-23-9-10-23)38(7)30(40)29(20-24-11-13-25(14-12-24)26-15-17-46-18-16-26)48-33(44)28(21-36(5,6)37)39(8)34(45)49-35(2,3)4/h11-14,22-23,26-29H,9-10,15-21H2,1-8H3,(H,41,42)/t22-,27+,28+,29-/m1/s1.

What are the key properties of (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid?

(2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid has a molecular weight of 692.82 g/mol, XLogP of 5.05, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]propanoyl]oxypropanoic acid is sourced from PubChem (CID 130176860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).