(4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate

C35H56N2O4S — CID 163431495

IUPAC(4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate
SMILESC=CCCCC(CCCCCCCCC)CSC1CC(=O)N(CCCCCCNC(=O)OCc2ccc(C)cc2)C1=O
InChIInChI=1S/C35H56N2O4S/c1-4-6-8-9-10-11-15-19-31(18-14-7-5-2)28-42-32-26-33(38)37(34(32)39)25-17-13-12-16-24-36-35(40)41-27-30-22-20-29(3)21-23-30/h5,20-23,31-32H,2,4,6-19,24-28H2,1,3H3,(H,36,40)
InChIKeyAQVVTVJUTHQGMB-UHFFFAOYSA-N
MW600.91 g/mol
LogP8.76
Rot. Bonds24

About (4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate

(4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate (PubChem CID 163431495) has the molecular formula C35H56N2O4S and a molecular weight of 600.91 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate
PubChem CID163431495
Molecular FormulaC35H56N2O4S
Molecular Weight600.91 g/mol
Exact Mass600.40
IUPAC Name(4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate
SMILESC=CCCCC(CCCCCCCCC)CSC1CC(=O)N(CCCCCCNC(=O)OCc2ccc(C)cc2)C1=O
InChIInChI=1S/C35H56N2O4S/c1-4-6-8-9-10-11-15-19-31(18-14-7-5-2)28-42-32-26-33(38)37(34(32)39)25-17-13-12-16-24-36-35(40)41-27-30-22-20-29(3)21-23-30/h5,20-23,31-32H,2,4,6-19,24-28H2,1,3H3,(H,36,40)
InChIKeyAQVVTVJUTHQGMB-UHFFFAOYSA-N
XLogP8.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N,N'-dihexylheptanediamide;heptane;1-hexoxyhexane;[6-(hexylamino)-6-oxohexyl] N-hexylcarbamate;N-hexylheptanamide;N-hexylhexan-1-amine;hexyl N-hexylcarbamate;N-hexyl-6-(3-hexylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;N-hexyl-7-oxotridecanamide;3-hexylsulfanyl-1-(6-oxododecyl)pyrrolidine-2,5-dione;6-oxododecyl N-hexylcarbamate;tridecan-7-one
CID 167677672
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
[4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane
CID 177324400
N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide
CID 101229416
[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907316
[4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium
CID 158714566
prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 168747573
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
[4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate
CID 166774141
but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 21064372

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate?
The IUPAC name of (4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate (CID 163431495) is (4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate.
What is the SMILES notation for (4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate?
The canonical SMILES for (4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate is C=CCCCC(CCCCCCCCC)CSC1CC(=O)N(CCCCCCNC(=O)OCc2ccc(C)cc2)C1=O.
What is the InChIKey of (4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate?
The InChIKey is AQVVTVJUTHQGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O4S/c1-4-6-8-9-10-11-15-19-31(18-14-7-5-2)28-42-32-26-33(38)37(34(32)39)25-17-13-12-16-24-36-35(40)41-27-30-22-20-29(3)21-23-30/h5,20-23,31-32H,2,4,6-19,24-28H2,1,3H3,(H,36,40).
What are the key properties of (4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate?
(4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate has a molecular weight of 600.91 g/mol, XLogP of 8.76, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate is sourced from PubChem (CID 163431495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).