tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate

C26H38N2O7S2 — CID 173068847

IUPACtert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)NCCSSCCNC(=O)OC(C)(C)C)C(=O)OC2
InChIInChI=1S/C26H38N2O7S2/c1-16(7-9-18-22(30)21-19(15-34-24(21)31)17(2)23(18)33-6)8-10-20(29)27-11-13-36-37-14-12-28-25(32)35-26(3,4)5/h7,30H,8-15H2,1-6H3,(H,27,29)(H,28,32)
InChIKeyFJUAXJCJDOHDAL-UHFFFAOYSA-N
MW554.73 g/mol
LogP4.67
Rot. Bonds13

About tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate

tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate (PubChem CID 173068847) has the molecular formula C26H38N2O7S2 and a molecular weight of 554.73 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate
PubChem CID173068847
Molecular FormulaC26H38N2O7S2
Molecular Weight554.73 g/mol
Exact Mass554.21
IUPAC Nametert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)NCCSSCCNC(=O)OC(C)(C)C)C(=O)OC2
InChIInChI=1S/C26H38N2O7S2/c1-16(7-9-18-22(30)21-19(15-34-24(21)31)17(2)23(18)33-6)8-10-20(29)27-11-13-36-37-14-12-28-25(32)35-26(3,4)5/h7,30H,8-15H2,1-6H3,(H,27,29)(H,28,32)
InChIKeyFJUAXJCJDOHDAL-UHFFFAOYSA-N
XLogP4.67
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate with MolForge

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Related Compounds

4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
CID 139590660
tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 123622920
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylhex-4-enamide
CID 52905494
tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 71287248
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylpentanoic acid
CID 73357134
(E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide
CID 24749075
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide
CID 52905375
(E)-N-(2-diethoxyphosphorylethyl)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enamide;2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethylphosphonic acid
CID 162125770
1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 67854304
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 123785892
7-hydroxy-6-[(2E)-8-hydroxy-3,7-dimethylnona-2,8-dienyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59821761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate (CID 173068847) is tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate is COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)NCCSSCCNC(=O)OC(C)(C)C)C(=O)OC2.
What is the InChIKey of tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate?
The InChIKey is FJUAXJCJDOHDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O7S2/c1-16(7-9-18-22(30)21-19(15-34-24(21)31)17(2)23(18)33-6)8-10-20(29)27-11-13-36-37-14-12-28-25(32)35-26(3,4)5/h7,30H,8-15H2,1-6H3,(H,27,29)(H,28,32).
What are the key properties of tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate?
tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate has a molecular weight of 554.73 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 173068847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).