2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide

C17H30IN5O4S — CID 88973703

IUPAC2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide
SMILESCC(C)(NC(=O)NCCNCCCCCCSC1CC(=O)N(I)C1=O)C(N)=O
InChIInChI=1S/C17H30IN5O4S/c1-17(2,15(19)26)22-16(27)21-9-8-20-7-5-3-4-6-10-28-12-11-13(24)23(18)14(12)25/h12,20H,3-11H2,1-2H3,(H2,19,26)(H2,21,22,27)
InChIKeyDWYLHOLVCFGVMB-UHFFFAOYSA-N
MW527.43 g/mol
LogP0.91
Rot. Bonds13

About 2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide

2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide (PubChem CID 88973703) has the molecular formula C17H30IN5O4S and a molecular weight of 527.43 g/mol. Its IUPAC name is 2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide
PubChem CID88973703
Molecular FormulaC17H30IN5O4S
Molecular Weight527.43 g/mol
Exact Mass527.11
IUPAC Name2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide
SMILESCC(C)(NC(=O)NCCNCCCCCCSC1CC(=O)N(I)C1=O)C(N)=O
InChIInChI=1S/C17H30IN5O4S/c1-17(2,15(19)26)22-16(27)21-9-8-20-7-5-3-4-6-10-28-12-11-13(24)23(18)14(12)25/h12,20H,3-11H2,1-2H3,(H2,19,26)(H2,21,22,27)
InChIKeyDWYLHOLVCFGVMB-UHFFFAOYSA-N
XLogP0.91
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate
CID 18394502
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 57544484
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(deuteriomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 57669703
(5S)-5-[2-(2-aminoethylamino)ethylsulfanylmethyl]-5-ethylimidazolidine-2,4-dione
CID 70143113
6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(2S)-1-[[(2R)-5-(carbamoylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 117725382
1-[2-[6-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea
CID 134571281
2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide
CID 134578924
2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-N-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]acetamide
CID 139516958
N-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]-2-(diethylamino)acetamide
CID 145598286
2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide
CID 147614747
1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea
CID 147945424
1-[9-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea
CID 159240113

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide?
The IUPAC name of 2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide (CID 88973703) is 2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide.
What is the SMILES notation for 2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide?
The canonical SMILES for 2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide is CC(C)(NC(=O)NCCNCCCCCCSC1CC(=O)N(I)C1=O)C(N)=O.
What is the InChIKey of 2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide?
The InChIKey is DWYLHOLVCFGVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30IN5O4S/c1-17(2,15(19)26)22-16(27)21-9-8-20-7-5-3-4-6-10-28-12-11-13(24)23(18)14(12)25/h12,20H,3-11H2,1-2H3,(H2,19,26)(H2,21,22,27).
What are the key properties of 2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide?
2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide has a molecular weight of 527.43 g/mol, XLogP of 0.91, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide is sourced from PubChem (CID 88973703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).