(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate

C127H190F4N8O26 — CID 159465034

About (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate

(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate (PubChem CID 159465034) has the molecular formula C127H190F4N8O26 and a molecular weight of 2320.94 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate
• PubChem CID: 159465034
• Molecular Formula: C127H190F4N8O26
• Molecular Weight: 2320.94 g/mol
• Exact Mass: 2319.37
• IUPAC Name: (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate
• SMILES: CN[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)O.CN[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C67H98F2N4O13.C60H92F2N4O13/c1-41(2)34-50(70-17)60(78)85-54(36-45-26-30-48(31-27-45)64(7,8)9)57(75)72(19)52(38-66(13,14)68)62(80)83-43(5)56(74)71(18)51(35-42(3)4)61(79)86-55(37-46-28-32-49(33-29-46)65(10,11)12)58(76)73(20)53(39-67(15,16)69)63(81)84-44(6)59(77)82-40-47-24-22-21-23-25-47;1-35(2)29-43(63-17)53(72)78-47(31-39-21-25-41(26-22-39)57(7,8)9)50(68)65(19)45(33-59(13,14)61)55(74)76-37(5)49(67)64(18)44(30-36(3)4)54(73)79-48(32-40-23-27-42(28-24-40)58(10,11)12)51(69)66(20)46(34-60(15,16)62)56(75)77-38(6)52(70)71/h21-33,41-44,50-55,70H,34-40H2,1-20H3;21-28,35-38,43-48,63H,29-34H2,1-20H3,(H,70,71)/t43-,44-,50+,51+,52+,53+,54-,55-;37-,38-,43+,44+,45+,46+,47-,48-/m11/s1
• InChIKey: LVBLYYBIFPOPEQ-XNIDOHOTSA-N
• XLogP: 18.21
• TPSA: 419.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 58
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2320.94
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate?

The IUPAC name of (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate (CID 159465034) is (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate.

What is the SMILES notation for (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate?

The canonical SMILES for (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate is CN[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)O.CN[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](C)C(=O)OCc1ccccc1.

What is the InChIKey of (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate?

The InChIKey is LVBLYYBIFPOPEQ-XNIDOHOTSA-N. The full InChI is InChI=1S/C67H98F2N4O13.C60H92F2N4O13/c1-41(2)34-50(70-17)60(78)85-54(36-45-26-30-48(31-27-45)64(7,8)9)57(75)72(19)52(38-66(13,14)68)62(80)83-43(5)56(74)71(18)51(35-42(3)4)61(79)86-55(37-46-28-32-49(33-29-46)65(10,11)12)58(76)73(20)53(39-67(15,16)69)63(81)84-44(6)59(77)82-40-47-24-22-21-23-25-47;1-35(2)29-43(63-17)53(72)78-47(31-39-21-25-41(26-22-39)57(7,8)9)50(68)65(19)45(33-59(13,14)61)55(74)76-37(5)49(67)64(18)44(30-36(3)4)54(73)79-48(32-40-23-27-42(28-24-40)58(10,11)12)51(69)66(20)46(34-60(15,16)62)56(75)77-38(6)52(70)71/h21-33,41-44,50-55,70H,34-40H2,1-20H3;21-28,35-38,43-48,63H,29-34H2,1-20H3,(H,70,71)/t43-,44-,50+,51+,52+,53+,54-,55-;37-,38-,43+,44+,45+,46+,47-,48-/m11/s1.

What are the key properties of (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate?

(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate has a molecular weight of 2320.94 g/mol, XLogP of 18.21, 58 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate is sourced from PubChem (CID 159465034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).