N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane

C24H32Cl2N2O4S — CID 143154853

IUPACN-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane
SMILESCCCN(C(=O)C(O)C(O)C(=O)NCCc1cccs1)C(C)C1=C=C/C=C(/Cl)C/C=C\1.CCl
InChIInChI=1S/C23H29ClN2O4S.CH3Cl/c1-3-14-26(16(2)17-7-4-9-18(24)10-5-8-17)23(30)21(28)20(27)22(29)25-13-12-19-11-6-15-31-19;1-2/h4-7,10-11,15-16,20-21,27-28H,3,9,12-14H2,1-2H3,(H,25,29);1H3/b7-4-,18-10+;
InChIKeyLLIHKTUHLXXXHT-RPOYXGNFSA-N
MW515.50 g/mol
LogP3.77
Rot. Bonds10

About N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane

N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane (PubChem CID 143154853) has the molecular formula C24H32Cl2N2O4S and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane.

Molecular Properties

Compound NameN-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane
PubChem CID143154853
Molecular FormulaC24H32Cl2N2O4S
Molecular Weight515.50 g/mol
Exact Mass514.15
IUPAC NameN-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane
SMILESCCCN(C(=O)C(O)C(O)C(=O)NCCc1cccs1)C(C)C1=C=C/C=C(/Cl)C/C=C\1.CCl
InChIInChI=1S/C23H29ClN2O4S.CH3Cl/c1-3-14-26(16(2)17-7-4-9-18(24)10-5-8-17)23(30)21(28)20(27)22(29)25-13-12-19-11-6-15-31-19;1-2/h4-7,10-11,15-16,20-21,27-28H,3,9,12-14H2,1-2H3,(H,25,29);1H3/b7-4-,18-10+;
InChIKeyLLIHKTUHLXXXHT-RPOYXGNFSA-N
XLogP3.77
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane with MolForge

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Related Compounds

N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
CID 143154745
acetylene;(E)-2-bromobut-2-ene;2,3-dihydroxy-N-pent-4-en-2-yl-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
CID 143154931
(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide
CID 11682301
(2R,3R)-2,3-dihydroxy-N-methyl-N-(2-phenylethyl)-N'-(2-thiophen-2-ylethyl)butanediamide
CID 46230364
2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-(2-thiophen-2-ylethyl)butanamide
CID 143155083
2-[ethyl(methyl)amino]-N-(2-thiophen-2-ylethyl)butanamide
CID 131916129
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
CID 111750360
2-(4-ethylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 75858737
(2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 143153799
ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate
CID 58751833
3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid
CID 65218687
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 8621528

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane?
The IUPAC name of N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane (CID 143154853) is N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane.
What is the SMILES notation for N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane?
The canonical SMILES for N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane is CCCN(C(=O)C(O)C(O)C(=O)NCCc1cccs1)C(C)C1=C=C/C=C(/Cl)C/C=C\1.CCl.
What is the InChIKey of N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane?
The InChIKey is LLIHKTUHLXXXHT-RPOYXGNFSA-N. The full InChI is InChI=1S/C23H29ClN2O4S.CH3Cl/c1-3-14-26(16(2)17-7-4-9-18(24)10-5-8-17)23(30)21(28)20(27)22(29)25-13-12-19-11-6-15-31-19;1-2/h4-7,10-11,15-16,20-21,27-28H,3,9,12-14H2,1-2H3,(H,25,29);1H3/b7-4-,18-10+;.
What are the key properties of N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane?
N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane has a molecular weight of 515.50 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4E,7Z)-5-chlorocycloocta-1,2,4,7-tetraen-1-yl]ethyl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide;chloromethane is sourced from PubChem (CID 143154853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).