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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate

C72H100F2N4O18 — CID 165040291

IUPAC2-[(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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC1CC1)C(=O)OCC(=O)O.CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC1CC1)C(=O)OCC(=O)OCc1ccccc1
InChIInChI=1S/C37H49FN2O8.C35H51FN2O10/c1-37(2,38)22-30(39-3)35(43)48-32(21-26-12-14-28(15-13-26)29-16-18-45-19-17-29)34(42)40(4)31(20-25-10-11-25)36(44)47-24-33(41)46-23-27-8-6-5-7-9-27;1-34(2,3)48-33(44)38(7)27(20-35(4,5)36)32(43)47-28(19-23-10-12-24(13-11-23)25-14-16-45-17-15-25)30(41)37(6)26(18-22-8-9-22)31(42)46-21-29(39)40/h5-9,12-15,25,29-32,39H,10-11,16-24H2,1-4H3;10-13,22,25-28H,8-9,14-21H2,1-7H3,(H,39,40)/t30-,31-,32+;26-,27-,28+/m00/s1
InChIKeyNZZBMJOQCLFOFO-GAHDJOLZSA-N
MW1347.60 g/mol
LogP9.34
Rot. Bonds32

About 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate

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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate (PubChem CID 165040291) has the molecular formula C72H100F2N4O18 and a molecular weight of 1347.60 g/mol. Its IUPAC name is 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Name2-[(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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate
PubChem CID165040291
Molecular FormulaC72H100F2N4O18
Molecular Weight1347.60 g/mol
Exact Mass1346.70
IUPAC Name2-[(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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC1CC1)C(=O)OCC(=O)O.CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC1CC1)C(=O)OCC(=O)OCc1ccccc1
InChIInChI=1S/C37H49FN2O8.C35H51FN2O10/c1-37(2,38)22-30(39-3)35(43)48-32(21-26-12-14-28(15-13-26)29-16-18-45-19-17-29)34(42)40(4)31(20-25-10-11-25)36(44)47-24-33(41)46-23-27-8-6-5-7-9-27;1-34(2,3)48-33(44)38(7)27(20-35(4,5)36)32(43)47-28(19-23-10-12-24(13-11-23)25-14-16-45-17-15-25)30(41)37(6)26(18-22-8-9-22)31(42)46-21-29(39)40/h5-9,12-15,25,29-32,39H,10-11,16-24H2,1-4H3;10-13,22,25-28H,8-9,14-21H2,1-7H3,(H,39,40)/t30-,31-,32+;26-,27-,28+/m00/s1
InChIKeyNZZBMJOQCLFOFO-GAHDJOLZSA-N
XLogP9.34
TPSA269.45 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.60
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?
The IUPAC name of 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate (CID 165040291) is 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?
The canonical SMILES for 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate is CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC1CC1)C(=O)OCC(=O)O.CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC1CC1)C(=O)OCC(=O)OCc1ccccc1.
What is the InChIKey of 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?
The InChIKey is NZZBMJOQCLFOFO-GAHDJOLZSA-N. The full InChI is InChI=1S/C37H49FN2O8.C35H51FN2O10/c1-37(2,38)22-30(39-3)35(43)48-32(21-26-12-14-28(15-13-26)29-16-18-45-19-17-29)34(42)40(4)31(20-25-10-11-25)36(44)47-24-33(41)46-23-27-8-6-5-7-9-27;1-34(2,3)48-33(44)38(7)27(20-35(4,5)36)32(43)47-28(19-23-10-12-24(13-11-23)25-14-16-45-17-15-25)30(41)37(6)26(18-22-8-9-22)31(42)46-21-29(39)40/h5-9,12-15,25,29-32,39H,10-11,16-24H2,1-4H3;10-13,22,25-28H,8-9,14-21H2,1-7H3,(H,39,40)/t30-,31-,32+;26-,27-,28+/m00/s1.
What are the key properties of 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?
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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate has a molecular weight of 1347.60 g/mol, XLogP of 9.34, 32 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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]oxyacetic acid;[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 165040291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).