2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide

C21H37IN3O4S- — CID 163495761

IUPAC2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide
SMILESCNC(CCCCNC(=O)C(C)(C)CC(C)(C)SC1CC(=O)N([I-]C)C1=O)C(C)=O
InChIInChI=1S/C21H37IN3O4S/c1-14(26)15(23-7)10-8-9-11-24-19(29)20(2,3)13-21(4,5)30-16-12-17(27)25(22-6)18(16)28/h15-16,23H,8-13H2,1-7H3,(H,24,29)/q-1
InChIKeyFRMJJFVRWGVMNA-UHFFFAOYSA-N
MW554.52 g/mol
LogP-0.86
Rot. Bonds13

About 2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide

2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide (PubChem CID 163495761) has the molecular formula C21H37IN3O4S- and a molecular weight of 554.52 g/mol. Its IUPAC name is 2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide.

Molecular Properties

Compound Name2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide
PubChem CID163495761
Molecular FormulaC21H37IN3O4S-
Molecular Weight554.52 g/mol
Exact Mass554.16
IUPAC Name2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide
SMILESCNC(CCCCNC(=O)C(C)(C)CC(C)(C)SC1CC(=O)N([I-]C)C1=O)C(C)=O
InChIInChI=1S/C21H37IN3O4S/c1-14(26)15(23-7)10-8-9-11-24-19(29)20(2,3)13-21(4,5)30-16-12-17(27)25(22-6)18(16)28/h15-16,23H,8-13H2,1-7H3,(H,24,29)/q-1
InChIKeyFRMJJFVRWGVMNA-UHFFFAOYSA-N
XLogP-0.86
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.52
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2,2,4-trimethyl-N-[4-(methylamino)-5-oxohexyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide
CID 148750108
2,2-dimethyl-N-[5-(methylamino)-6-oxoheptyl]propanamide;methane
CID 159495091
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one
CID 131998735
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
3-methyl-N-[(5S)-5-(methylamino)-6-oxoheptyl]butanamide
CID 170086271
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501
2-methoxy-N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 159874628
1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 162242398
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 166571817

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide?
The IUPAC name of 2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide (CID 163495761) is 2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide.
What is the SMILES notation for 2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide?
The canonical SMILES for 2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide is CNC(CCCCNC(=O)C(C)(C)CC(C)(C)SC1CC(=O)N([I-]C)C1=O)C(C)=O.
What is the InChIKey of 2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide?
The InChIKey is FRMJJFVRWGVMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37IN3O4S/c1-14(26)15(23-7)10-8-9-11-24-19(29)20(2,3)13-21(4,5)30-16-12-17(27)25(22-6)18(16)28/h15-16,23H,8-13H2,1-7H3,(H,24,29)/q-1.
What are the key properties of 2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide?
2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide has a molecular weight of 554.52 g/mol, XLogP of -0.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide is sourced from PubChem (CID 163495761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).