tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate

C40H62N4O8 — CID 142090816

IUPACtert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate
SMILESC=CCC(NC(=O)[C@@H]1CCCN1C(=O)C(CC1CCCCC1)NCCc1cccc(OCCC(C)(C)O)c1)C(=O)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C40H62N4O8/c1-7-13-31(35(46)37(48)42-23-20-34(45)52-39(2,3)4)43-36(47)33-18-12-24-44(33)38(49)32(27-28-14-9-8-10-15-28)41-22-19-29-16-11-17-30(26-29)51-25-21-40(5,6)50/h7,11,16-17,26,28,31-33,41,50H,1,8-10,12-15,18-25,27H2,2-6H3,(H,42,48)(H,43,47)/t31?,32?,33-/m0/s1
InChIKeyFRKCELDNVPORAH-PJUZOBRJSA-N
MW726.96 g/mol
LogP4.17
Rot. Bonds20

About tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate

tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate (PubChem CID 142090816) has the molecular formula C40H62N4O8 and a molecular weight of 726.96 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate
PubChem CID142090816
Molecular FormulaC40H62N4O8
Molecular Weight726.96 g/mol
Exact Mass726.46
IUPAC Nametert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate
SMILESC=CCC(NC(=O)[C@@H]1CCCN1C(=O)C(CC1CCCCC1)NCCc1cccc(OCCC(C)(C)O)c1)C(=O)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C40H62N4O8/c1-7-13-31(35(46)37(48)42-23-20-34(45)52-39(2,3)4)43-36(47)33-18-12-24-44(33)38(49)32(27-28-14-9-8-10-15-28)41-22-19-29-16-11-17-30(26-29)51-25-21-40(5,6)50/h7,11,16-17,26,28,31-33,41,50H,1,8-10,12-15,18-25,27H2,2-6H3,(H,42,48)(H,43,47)/t31?,32?,33-/m0/s1
InChIKeyFRKCELDNVPORAH-PJUZOBRJSA-N
XLogP4.17
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.96
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate (CID 142090816) is tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate is C=CCC(NC(=O)[C@@H]1CCCN1C(=O)C(CC1CCCCC1)NCCc1cccc(OCCC(C)(C)O)c1)C(=O)C(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate?
The InChIKey is FRKCELDNVPORAH-PJUZOBRJSA-N. The full InChI is InChI=1S/C40H62N4O8/c1-7-13-31(35(46)37(48)42-23-20-34(45)52-39(2,3)4)43-36(47)33-18-12-24-44(33)38(49)32(27-28-14-9-8-10-15-28)41-22-19-29-16-11-17-30(26-29)51-25-21-40(5,6)50/h7,11,16-17,26,28,31-33,41,50H,1,8-10,12-15,18-25,27H2,2-6H3,(H,42,48)(H,43,47)/t31?,32?,33-/m0/s1.
What are the key properties of tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate?
tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate has a molecular weight of 726.96 g/mol, XLogP of 4.17, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[(2S)-1-[3-cyclohexyl-2-[2-[3-(3-hydroxy-3-methylbutoxy)phenyl]ethylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohex-5-enoyl]amino]propanoate is sourced from PubChem (CID 142090816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).