tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate

C46H58N2O10S2 — CID 102129113

IUPACtert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)[C@H](c1ccco1)N(CCC/C=C/CCCN([C@H](C(=C)C(=O)OC(C)(C)C)c1ccco1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C46H58N2O10S2/c1-33-21-25-37(26-22-33)59(51,52)47(41(39-19-17-31-55-39)35(3)43(49)57-45(5,6)7)29-15-13-11-12-14-16-30-48(60(53,54)38-27-23-34(2)24-28-38)42(40-20-18-32-56-40)36(4)44(50)58-46(8,9)10/h11-12,17-28,31-32,41-42H,3-4,13-16,29-30H2,1-2,5-10H3/b12-11+/t41-,42-/m1/s1
InChIKeyOREBGFFHZRGZND-OWTOZAHCSA-N
MW863.11 g/mol
LogP9.57
Rot. Bonds20

About tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate

tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate (PubChem CID 102129113) has the molecular formula C46H58N2O10S2 and a molecular weight of 863.11 g/mol. Its IUPAC name is tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
PubChem CID102129113
Molecular FormulaC46H58N2O10S2
Molecular Weight863.11 g/mol
Exact Mass862.35
IUPAC Nametert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)[C@H](c1ccco1)N(CCC/C=C/CCCN([C@H](C(=C)C(=O)OC(C)(C)C)c1ccco1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C46H58N2O10S2/c1-33-21-25-37(26-22-33)59(51,52)47(41(39-19-17-31-55-39)35(3)43(49)57-45(5,6)7)29-15-13-11-12-14-16-30-48(60(53,54)38-27-23-34(2)24-28-38)42(40-20-18-32-56-40)36(4)44(50)58-46(8,9)10/h11-12,17-28,31-32,41-42H,3-4,13-16,29-30H2,1-2,5-10H3/b12-11+/t41-,42-/m1/s1
InChIKeyOREBGFFHZRGZND-OWTOZAHCSA-N
XLogP9.57
TPSA153.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.11
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate
CID 154718920
tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11306016
tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11269091
tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11442207
tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11554109
tert-butyl N-[1-(furan-2-yl)-2-[(4-methylphenyl)sulfonyl-propa-1,2-dienylamino]ethyl]-N-(4-nitrophenyl)sulfonylcarbamate
CID 53254212
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
CID 50894365
methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate
CID 164667766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate (CID 102129113) is tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)[C@H](c1ccco1)N(CCC/C=C/CCCN([C@H](C(=C)C(=O)OC(C)(C)C)c1ccco1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
The InChIKey is OREBGFFHZRGZND-OWTOZAHCSA-N. The full InChI is InChI=1S/C46H58N2O10S2/c1-33-21-25-37(26-22-33)59(51,52)47(41(39-19-17-31-55-39)35(3)43(49)57-45(5,6)7)29-15-13-11-12-14-16-30-48(60(53,54)38-27-23-34(2)24-28-38)42(40-20-18-32-56-40)36(4)44(50)58-46(8,9)10/h11-12,17-28,31-32,41-42H,3-4,13-16,29-30H2,1-2,5-10H3/b12-11+/t41-,42-/m1/s1.
What are the key properties of tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate has a molecular weight of 863.11 g/mol, XLogP of 9.57, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate is sourced from PubChem (CID 102129113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).