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

C27H37N3O4S — CID 70050232

IUPAC(4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCCCC(NCC(CC(C)C)NC(=O)OCc1ccc(C#N)cc1)C(=O)CSCc1ccco1
InChIInChI=1S/C27H37N3O4S/c1-4-5-8-25(26(31)19-35-18-24-7-6-13-33-24)29-16-23(14-20(2)3)30-27(32)34-17-22-11-9-21(15-28)10-12-22/h6-7,9-13,20,23,25,29H,4-5,8,14,16-19H2,1-3H3,(H,30,32)
InChIKeyMMAONHAHQBQKQV-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.44
Rot. Bonds16

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

(4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 70050232) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is (4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID70050232
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name(4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCCCC(NCC(CC(C)C)NC(=O)OCc1ccc(C#N)cc1)C(=O)CSCc1ccco1
InChIInChI=1S/C27H37N3O4S/c1-4-5-8-25(26(31)19-35-18-24-7-6-13-33-24)29-16-23(14-20(2)3)30-27(32)34-17-22-11-9-21(15-28)10-12-22/h6-7,9-13,20,23,25,29H,4-5,8,14,16-19H2,1-3H3,(H,30,32)
InChIKeyMMAONHAHQBQKQV-UHFFFAOYSA-N
XLogP5.44
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide
CID 70050903
benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70047343
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70051326
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
(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941248
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
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941303
benzyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-4-methyl-2-oxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941274
N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide
CID 70052597
N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-2-phenoxyacetamide
CID 15287855

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of (4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate (CID 70050232) is (4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for (4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for (4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate is CCCCC(NCC(CC(C)C)NC(=O)OCc1ccc(C#N)cc1)C(=O)CSCc1ccco1.
What is the InChIKey of (4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is MMAONHAHQBQKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-4-5-8-25(26(31)19-35-18-24-7-6-13-33-24)29-16-23(14-20(2)3)30-27(32)34-17-22-11-9-21(15-28)10-12-22/h6-7,9-13,20,23,25,29H,4-5,8,14,16-19H2,1-3H3,(H,30,32).
What are the key properties of (4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate?
(4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 499.68 g/mol, XLogP of 5.44, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 70050232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).