2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide

C30H42N5O5S+ — CID 143183258

IUPAC2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide
SMILES[H]/N=C(CC1=C(O)CC(CCc2ccc(CNS(C)(=O)=O)c(CC)c2)(C2CCCC2)OC1=O)\N=C1/N=C(C)C=C(C)[NH2+]1
InChIInChI=1S/C30H41N5O5S/c1-5-22-15-21(10-11-23(22)18-32-41(4,38)39)12-13-30(24-8-6-7-9-24)17-26(36)25(28(37)40-30)16-27(31)35-29-33-19(2)14-20(3)34-29/h10-11,14-15,24,32,36H,5-9,12-13,16-18H2,1-4H3,(H2,31,33,34,35)/p+1
InChIKeyWQSJQTIIDSKCLJ-UHFFFAOYSA-O
MW584.76 g/mol
LogP3.58
Rot. Bonds10

About 2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide

2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide (PubChem CID 143183258) has the molecular formula C30H42N5O5S+ and a molecular weight of 584.76 g/mol. Its IUPAC name is 2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide.

Molecular Properties

Compound Name2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide
PubChem CID143183258
Molecular FormulaC30H42N5O5S+
Molecular Weight584.76 g/mol
Exact Mass584.29
IUPAC Name2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide
SMILES[H]/N=C(CC1=C(O)CC(CCc2ccc(CNS(C)(=O)=O)c(CC)c2)(C2CCCC2)OC1=O)\N=C1/N=C(C)C=C(C)[NH2+]1
InChIInChI=1S/C30H41N5O5S/c1-5-22-15-21(10-11-23(22)18-32-41(4,38)39)12-13-30(24-8-6-7-9-24)17-26(36)25(28(37)40-30)16-27(31)35-29-33-19(2)14-20(3)34-29/h10-11,14-15,24,32,36H,5-9,12-13,16-18H2,1-4H3,(H2,31,33,34,35)/p+1
InChIKeyWQSJQTIIDSKCLJ-UHFFFAOYSA-O
XLogP3.58
TPSA157.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide?
The IUPAC name of 2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide (CID 143183258) is 2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide.
What is the SMILES notation for 2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide?
The canonical SMILES for 2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide is [H]/N=C(CC1=C(O)CC(CCc2ccc(CNS(C)(=O)=O)c(CC)c2)(C2CCCC2)OC1=O)\N=C1/N=C(C)C=C(C)[NH2+]1.
What is the InChIKey of 2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide?
The InChIKey is WQSJQTIIDSKCLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H41N5O5S/c1-5-22-15-21(10-11-23(22)18-32-41(4,38)39)12-13-30(24-8-6-7-9-24)17-26(36)25(28(37)40-30)16-27(31)35-29-33-19(2)14-20(3)34-29/h10-11,14-15,24,32,36H,5-9,12-13,16-18H2,1-4H3,(H2,31,33,34,35)/p+1.
What are the key properties of 2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide?
2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide has a molecular weight of 584.76 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopentyl-2-[2-[3-ethyl-4-(methanesulfonamidomethyl)phenyl]ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-N-(4,6-dimethyl-1H-pyrimidin-1-ium-2-ylidene)ethanimidamide is sourced from PubChem (CID 143183258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).