furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate

C27H32N2O6S — CID 18941370

IUPACfuran-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate
SMILESCC(C)CCC(=O)N(NC(=O)OCc1ccco1)C(Cc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C27H32N2O6S/c1-20(2)12-13-26(31)29(28-27(32)35-17-22-10-6-14-33-22)24(16-21-8-4-3-5-9-21)25(30)19-36-18-23-11-7-15-34-23/h3-11,14-15,20,24H,12-13,16-19H2,1-2H3,(H,28,32)
InChIKeyFFWCNMWRIKRDEZ-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.39
Rot. Bonds13

About furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate

furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate (PubChem CID 18941370) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate.

Molecular Properties

Compound Namefuran-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate
PubChem CID18941370
Molecular FormulaC27H32N2O6S
Molecular Weight512.63 g/mol
Exact Mass512.20
IUPAC Namefuran-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate
SMILESCC(C)CCC(=O)N(NC(=O)OCc1ccco1)C(Cc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C27H32N2O6S/c1-20(2)12-13-26(31)29(28-27(32)35-17-22-10-6-14-33-22)24(16-21-8-4-3-5-9-21)25(30)19-36-18-23-11-7-15-34-23/h3-11,14-15,20,24H,12-13,16-19H2,1-2H3,(H,28,32)
InChIKeyFFWCNMWRIKRDEZ-UHFFFAOYSA-N
XLogP5.39
TPSA101.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate with MolForge

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Related Compounds

benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941303
(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one
CID 15287873
benzyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-4-methyl-2-oxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941274
benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate
CID 139683849
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
CID 54324420
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70051326
benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
CID 18941286
tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050112
9H-fluoren-1-ylmethyl N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 70059068
benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 18941184
cycloheptylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941346
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate?
The IUPAC name of furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate (CID 18941370) is furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate.
What is the SMILES notation for furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate?
The canonical SMILES for furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate is CC(C)CCC(=O)N(NC(=O)OCc1ccco1)C(Cc1ccccc1)C(=O)CSCc1ccco1.
What is the InChIKey of furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate?
The InChIKey is FFWCNMWRIKRDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-20(2)12-13-26(31)29(28-27(32)35-17-22-10-6-14-33-22)24(16-21-8-4-3-5-9-21)25(30)19-36-18-23-11-7-15-34-23/h3-11,14-15,20,24H,12-13,16-19H2,1-2H3,(H,28,32).
What are the key properties of furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate?
furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate has a molecular weight of 512.63 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate is sourced from PubChem (CID 18941370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).