tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate

C34H55F3N4O9 — CID 59115470

IUPACtert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C34H55F3N4O9/c1-31(2,3)48-21-17-23(41(19-21)29(46)25(20-13-11-10-12-14-20)40-30(47)50-33(7,8)9)27(44)39-22(18-34(35,36)37)26(43)28(45)38-16-15-24(42)49-32(4,5)6/h20-23,25H,10-19H2,1-9H3,(H,38,45)(H,39,44)(H,40,47)/t21-,22?,23+,25+/m1/s1
InChIKeyMNNJXHSKYOYIMS-CHIQVDSJSA-N
MW720.83 g/mol
LogP4.10
Rot. Bonds12

About tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate

tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate (PubChem CID 59115470) has the molecular formula C34H55F3N4O9 and a molecular weight of 720.83 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate
PubChem CID59115470
Molecular FormulaC34H55F3N4O9
Molecular Weight720.83 g/mol
Exact Mass720.39
IUPAC Nametert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C34H55F3N4O9/c1-31(2,3)48-21-17-23(41(19-21)29(46)25(20-13-11-10-12-14-20)40-30(47)50-33(7,8)9)27(44)39-22(18-34(35,36)37)26(43)28(45)38-16-15-24(42)49-32(4,5)6/h20-23,25H,10-19H2,1-9H3,(H,38,45)(H,39,44)(H,40,47)/t21-,22?,23+,25+/m1/s1
InChIKeyMNNJXHSKYOYIMS-CHIQVDSJSA-N
XLogP4.10
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.83
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate (CID 59115470) is tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate?
The InChIKey is MNNJXHSKYOYIMS-CHIQVDSJSA-N. The full InChI is InChI=1S/C34H55F3N4O9/c1-31(2,3)48-21-17-23(41(19-21)29(46)25(20-13-11-10-12-14-20)40-30(47)50-33(7,8)9)27(44)39-22(18-34(35,36)37)26(43)28(45)38-16-15-24(42)49-32(4,5)6/h20-23,25H,10-19H2,1-9H3,(H,38,45)(H,39,44)(H,40,47)/t21-,22?,23+,25+/m1/s1.
What are the key properties of tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate?
tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate has a molecular weight of 720.83 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-5,5,5-trifluoro-2-oxopentanoyl]amino]propanoate is sourced from PubChem (CID 59115470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).