(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C26H35FN2O5S — CID 18941248

IUPAC(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1F)C(=O)CSCc1ccco1
InChIInChI=1S/C26H35FN2O5S/c1-4-5-12-22(24(30)17-35-16-20-10-8-13-33-20)28-25(31)23(14-18(2)3)29-26(32)34-15-19-9-6-7-11-21(19)27/h6-11,13,18,22-23H,4-5,12,14-17H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyJCYHWHSDPZHWAG-UHFFFAOYSA-N
MW506.64 g/mol
LogP5.24
Rot. Bonds15

About (2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18941248) has the molecular formula C26H35FN2O5S and a molecular weight of 506.64 g/mol. Its IUPAC name is (2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18941248
Molecular FormulaC26H35FN2O5S
Molecular Weight506.64 g/mol
Exact Mass506.23
IUPAC Name(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1F)C(=O)CSCc1ccco1
InChIInChI=1S/C26H35FN2O5S/c1-4-5-12-22(24(30)17-35-16-20-10-8-13-33-20)28-25(31)23(14-18(2)3)29-26(32)34-15-19-9-6-7-11-21(19)27/h6-11,13,18,22-23H,4-5,12,14-17H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyJCYHWHSDPZHWAG-UHFFFAOYSA-N
XLogP5.24
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
CID 18941286
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
CID 54247406
(2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
CID 54465251
benzyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-4-methyl-2-oxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941274
(4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050232
(2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide
CID 139645003
naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate
CID 139645025
N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-2-phenoxyacetamide
CID 15287855
cycloheptylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941346
N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide
CID 70090348
2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide
CID 70049495
N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide
CID 70050903

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of (2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18941248) is (2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for (2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for (2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1F)C(=O)CSCc1ccco1.
What is the InChIKey of (2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JCYHWHSDPZHWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O5S/c1-4-5-12-22(24(30)17-35-16-20-10-8-13-33-20)28-25(31)23(14-18(2)3)29-26(32)34-15-19-9-6-7-11-21(19)27/h6-11,13,18,22-23H,4-5,12,14-17H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of (2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 506.64 g/mol, XLogP of 5.24, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18941248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).