[(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid

C75H102F2N4O20 — CID 157419801

About [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid

[(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid (PubChem CID 157419801) has the molecular formula C75H102F2N4O20 and a molecular weight of 1417.64 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid
• PubChem CID: 157419801
• Molecular Formula: C75H102F2N4O20
• Molecular Weight: 1417.64 g/mol
• Exact Mass: 1416.71
• IUPAC Name: [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid
• SMILES: C[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)OCc1ccccc1.C[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)O
• InChI: InChI=1S/C41H53FN2O10.C34H49FN2O10/c1-27(52-37(48)41(20-21-41)44(8)38(49)54-39(2,3)4)34(45)43(7)32(25-40(5,6)42)35(46)53-33(36(47)51-26-29-12-10-9-11-13-29)24-28-14-16-30(17-15-28)31-18-22-50-23-19-31;1-21(45-30(42)34(15-16-34)37(8)31(43)47-32(2,3)4)27(38)36(7)25(20-33(5,6)35)29(41)46-26(28(39)40)19-22-9-11-23(12-10-22)24-13-17-44-18-14-24/h9-18,27,32-33H,19-26H2,1-8H3;9-12,21,24-26H,13-20H2,1-8H3,(H,39,40)/t27-,32+,33-;21-,25+,26-/m11/s1
• InChIKey: BPGUKKBLIVFHIN-CMEQDZJXSA-N
• XLogP: 10.40
• TPSA: 286.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.64
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid?

The IUPAC name of [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid (CID 157419801) is [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid.

What is the SMILES notation for [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid?

The canonical SMILES for [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid is C[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)OCc1ccccc1.C[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)O.

What is the InChIKey of [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid?

The InChIKey is BPGUKKBLIVFHIN-CMEQDZJXSA-N. The full InChI is InChI=1S/C41H53FN2O10.C34H49FN2O10/c1-27(52-37(48)41(20-21-41)44(8)38(49)54-39(2,3)4)34(45)43(7)32(25-40(5,6)42)35(46)53-33(36(47)51-26-29-12-10-9-11-13-29)24-28-14-16-30(17-15-28)31-18-22-50-23-19-31;1-21(45-30(42)34(15-16-34)37(8)31(43)47-32(2,3)4)27(38)36(7)25(20-33(5,6)35)29(41)46-26(28(39)40)19-22-9-11-23(12-10-22)24-13-17-44-18-14-24/h9-18,27,32-33H,19-26H2,1-8H3;9-12,21,24-26H,13-20H2,1-8H3,(H,39,40)/t27-,32+,33-;21-,25+,26-/m11/s1.

What are the key properties of [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid?

[(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid has a molecular weight of 1417.64 g/mol, XLogP of 10.40, 28 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate;(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropanecarbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 157419801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).