tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate

C26H38N2O4S — CID 70050112

IUPACtert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
SMILESCC(C)CC(CNC(Cc1ccccc1)C(=O)CSCc1ccco1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O4S/c1-19(2)14-21(28-25(30)32-26(3,4)5)16-27-23(15-20-10-7-6-8-11-20)24(29)18-33-17-22-12-9-13-31-22/h6-13,19,21,23,27H,14-18H2,1-5H3,(H,28,30)
InChIKeyPWDDRNWBXPJGAT-UHFFFAOYSA-N
MW474.67 g/mol
LogP5.22
Rot. Bonds13

About tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate

tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 70050112) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID70050112
Molecular FormulaC26H38N2O4S
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Nametert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
SMILESCC(C)CC(CNC(Cc1ccccc1)C(=O)CSCc1ccco1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O4S/c1-19(2)14-21(28-25(30)32-26(3,4)5)16-27-23(15-20-10-7-6-8-11-20)24(29)18-33-17-22-12-9-13-31-22/h6-13,19,21,23,27H,14-18H2,1-5H3,(H,28,30)
InChIKeyPWDDRNWBXPJGAT-UHFFFAOYSA-N
XLogP5.22
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70051326
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
CID 54324420
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate
CID 15287861
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941303
cycloheptylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941346
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458
2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 18941282
(4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050232
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 4712524
benzyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-4-methyl-2-oxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate (CID 70050112) is tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate is CC(C)CC(CNC(Cc1ccccc1)C(=O)CSCc1ccco1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is PWDDRNWBXPJGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-19(2)14-21(28-25(30)32-26(3,4)5)16-27-23(15-20-10-7-6-8-11-20)24(29)18-33-17-22-12-9-13-31-22/h6-13,19,21,23,27H,14-18H2,1-5H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate?
tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 474.67 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 70050112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).