4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide

C35H48N2O3S — CID 56986867

IUPAC4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide
SMILESCC(C)CC(Cc1cc[nH]c1C(CC(=O)CSCc1ccco1)c1ccccc1)NC(=O)CCCC1CCCCC1
InChIInChI=1S/C35H48N2O3S/c1-26(2)21-30(37-34(39)17-9-13-27-11-5-3-6-12-27)22-29-18-19-36-35(29)33(28-14-7-4-8-15-28)23-31(38)24-41-25-32-16-10-20-40-32/h4,7-8,10,14-16,18-20,26-27,30,33,36H,3,5-6,9,11-13,17,21-25H2,1-2H3,(H,37,39)
InChIKeyNOTPXQYZZKFKJF-UHFFFAOYSA-N
MW576.85 g/mol
LogP8.46
Rot. Bonds17

About 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide

4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide (PubChem CID 56986867) has the molecular formula C35H48N2O3S and a molecular weight of 576.85 g/mol. Its IUPAC name is 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide.

Molecular Properties

Compound Name4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide
PubChem CID56986867
Molecular FormulaC35H48N2O3S
Molecular Weight576.85 g/mol
Exact Mass576.34
IUPAC Name4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide
SMILESCC(C)CC(Cc1cc[nH]c1C(CC(=O)CSCc1ccco1)c1ccccc1)NC(=O)CCCC1CCCCC1
InChIInChI=1S/C35H48N2O3S/c1-26(2)21-30(37-34(39)17-9-13-27-11-5-3-6-12-27)22-29-18-19-36-35(29)33(28-14-7-4-8-15-28)23-31(38)24-41-25-32-16-10-20-40-32/h4,7-8,10,14-16,18-20,26-27,30,33,36H,3,5-6,9,11-13,17,21-25H2,1-2H3,(H,37,39)
InChIKeyNOTPXQYZZKFKJF-UHFFFAOYSA-N
XLogP8.46
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.85
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide?
The IUPAC name of 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide (CID 56986867) is 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide.
What is the SMILES notation for 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide?
The canonical SMILES for 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide is CC(C)CC(Cc1cc[nH]c1C(CC(=O)CSCc1ccco1)c1ccccc1)NC(=O)CCCC1CCCCC1.
What is the InChIKey of 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide?
The InChIKey is NOTPXQYZZKFKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O3S/c1-26(2)21-30(37-34(39)17-9-13-27-11-5-3-6-12-27)22-29-18-19-36-35(29)33(28-14-7-4-8-15-28)23-31(38)24-41-25-32-16-10-20-40-32/h4,7-8,10,14-16,18-20,26-27,30,33,36H,3,5-6,9,11-13,17,21-25H2,1-2H3,(H,37,39).
What are the key properties of 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide?
4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide has a molecular weight of 576.85 g/mol, XLogP of 8.46, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-N-[1-[2-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutyl]-1H-pyrrol-3-yl]-4-methylpentan-2-yl]butanamide is sourced from PubChem (CID 56986867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).