2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide

C39H55ClN4O7S — CID 88507115

IUPAC2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCC(CCCC)S(=O)(=O)CCCC(=O)Nc1cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)N2CC(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C39H55ClN4O7S/c1-6-8-10-11-15-23-32(22-9-7-2)52(50,51)25-17-24-33(45)41-30-20-16-21-31(26-30)42-36(48)39(40,35(47)38(3,4)5)44-28-34(46)43(37(44)49)27-29-18-13-12-14-19-29/h12-14,16,18-21,26,32H,6-11,15,17,22-25,27-28H2,1-5H3,(H,41,45)(H,42,48)
InChIKeyYHMBQOTZFUPAJO-UHFFFAOYSA-N
MW759.41 g/mol
LogP7.69
Rot. Bonds21

About 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide

2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 88507115) has the molecular formula C39H55ClN4O7S and a molecular weight of 759.41 g/mol. Its IUPAC name is 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound Name2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
PubChem CID88507115
Molecular FormulaC39H55ClN4O7S
Molecular Weight759.41 g/mol
Exact Mass758.35
IUPAC Name2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCC(CCCC)S(=O)(=O)CCCC(=O)Nc1cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)N2CC(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C39H55ClN4O7S/c1-6-8-10-11-15-23-32(22-9-7-2)52(50,51)25-17-24-33(45)41-30-20-16-21-31(26-30)42-36(48)39(40,35(47)38(3,4)5)44-28-34(46)43(37(44)49)27-29-18-13-12-14-19-29/h12-14,16,18-21,26,32H,6-11,15,17,22-25,27-28H2,1-5H3,(H,41,45)(H,42,48)
InChIKeyYHMBQOTZFUPAJO-UHFFFAOYSA-N
XLogP7.69
TPSA150.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.41
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hexanamide
CID 37359459
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanamide
CID 16926840
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
N-(3-ethylphenyl)decanamide
CID 4053743
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide
CID 100954934
2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 88747731
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
N-[3-(phenylcarbamoylamino)phenyl]pentanamide
CID 51326660
N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide
CID 21435727

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide (CID 88507115) is 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide is CCCCCCCC(CCCC)S(=O)(=O)CCCC(=O)Nc1cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)N2CC(=O)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is YHMBQOTZFUPAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55ClN4O7S/c1-6-8-10-11-15-23-32(22-9-7-2)52(50,51)25-17-24-33(45)41-30-20-16-21-31(26-30)42-36(48)39(40,35(47)38(3,4)5)44-28-34(46)43(37(44)49)27-29-18-13-12-14-19-29/h12-14,16,18-21,26,32H,6-11,15,17,22-25,27-28H2,1-5H3,(H,41,45)(H,42,48).
What are the key properties of 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 759.41 g/mol, XLogP of 7.69, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 88507115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).