5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide

C40H60N2O3S — CID 90814151

IUPAC5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide
SMILESCCCc1ccccc(CC)cccc(C)cccc1Sc1cc(O)n(C(C)(C)CC(C)(C)CC(=O)NCCC(CC)CC)c1O
InChIInChI=1S/C40H60N2O3S/c1-10-18-33-23-15-14-21-32(13-4)22-16-19-30(5)20-17-24-34(33)46-35-27-37(44)42(38(35)45)40(8,9)29-39(6,7)28-36(43)41-26-25-31(11-2)12-3/h14-17,19-24,27,31,44-45H,10-13,18,25-26,28-29H2,1-9H3,(H,41,43)/b15-14-,19-16+,20-17-,21-14-,22-16-,23-15+,24-17+,30-19+,30-20-,32-21+,32-22+,33-23+,34-24-,34-33+
InChIKeyBCPSRCVQDXEMIS-AIGMJWIVSA-N
MW649.00 g/mol
LogP10.61
Rot. Bonds15

About 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide

5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide (PubChem CID 90814151) has the molecular formula C40H60N2O3S and a molecular weight of 649.00 g/mol. Its IUPAC name is 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide.

Molecular Properties

Compound Name5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide
PubChem CID90814151
Molecular FormulaC40H60N2O3S
Molecular Weight649.00 g/mol
Exact Mass648.43
IUPAC Name5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide
SMILESCCCc1ccccc(CC)cccc(C)cccc1Sc1cc(O)n(C(C)(C)CC(C)(C)CC(=O)NCCC(CC)CC)c1O
InChIInChI=1S/C40H60N2O3S/c1-10-18-33-23-15-14-21-32(13-4)22-16-19-30(5)20-17-24-34(33)46-35-27-37(44)42(38(35)45)40(8,9)29-39(6,7)28-36(43)41-26-25-31(11-2)12-3/h14-17,19-24,27,31,44-45H,10-13,18,25-26,28-29H2,1-9H3,(H,41,43)/b15-14-,19-16+,20-17-,21-14-,22-16-,23-15+,24-17+,30-19+,30-20-,32-21+,32-22+,33-23+,34-24-,34-33+
InChIKeyBCPSRCVQDXEMIS-AIGMJWIVSA-N
XLogP10.61
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.00
LogP ≤ 510.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide with MolForge

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Related Compounds

5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
CID 90735280
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide
CID 90807905
4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 90875631
5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide
CID 90984788
4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 91026268
4-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 91055268
N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide
CID 91057374
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide
CID 91060410
N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide
CID 91122661
N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide
CID 91193830

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide?
The IUPAC name of 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide (CID 90814151) is 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide.
What is the SMILES notation for 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide?
The canonical SMILES for 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide is CCCc1ccccc(CC)cccc(C)cccc1Sc1cc(O)n(C(C)(C)CC(C)(C)CC(=O)NCCC(CC)CC)c1O.
What is the InChIKey of 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide?
The InChIKey is BCPSRCVQDXEMIS-AIGMJWIVSA-N. The full InChI is InChI=1S/C40H60N2O3S/c1-10-18-33-23-15-14-21-32(13-4)22-16-19-30(5)20-17-24-34(33)46-35-27-37(44)42(38(35)45)40(8,9)29-39(6,7)28-36(43)41-26-25-31(11-2)12-3/h14-17,19-24,27,31,44-45H,10-13,18,25-26,28-29H2,1-9H3,(H,41,43)/b15-14-,19-16+,20-17-,21-14-,22-16-,23-15+,24-17+,30-19+,30-20-,32-21+,32-22+,33-23+,34-24-,34-33+.
What are the key properties of 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide?
5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide has a molecular weight of 649.00 g/mol, XLogP of 10.61, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide is sourced from PubChem (CID 90814151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).