[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide

C28H42N4O7S — CID 15944957

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1.CN(C)C=O
InChIInChI=1S/C25H35N3O6S.C3H7NO/c1-16(25-11-18-8-19(12-25)10-20(9-18)13-25)26-23(30)15-34-24(31)14-28(3)35(32,33)22-6-4-21(5-7-22)27-17(2)29;1-4(2)3-5/h4-7,16,18-20H,8-15H2,1-3H3,(H,26,30)(H,27,29);3H,1-2H3
InChIKeyRQXQXYQEKMOLEL-UHFFFAOYSA-N
MW578.73 g/mol
LogP2.23
Rot. Bonds10

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide (PubChem CID 15944957) has the molecular formula C28H42N4O7S and a molecular weight of 578.73 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide
PubChem CID15944957
Molecular FormulaC28H42N4O7S
Molecular Weight578.73 g/mol
Exact Mass578.28
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1.CN(C)C=O
InChIInChI=1S/C25H35N3O6S.C3H7NO/c1-16(25-11-18-8-19(12-25)10-20(9-18)13-25)26-23(30)15-34-24(31)14-28(3)35(32,33)22-6-4-21(5-7-22)27-17(2)29;1-4(2)3-5/h4-7,16,18-20H,8-15H2,1-3H3,(H,26,30)(H,27,29);3H,1-2H3
InChIKeyRQXQXYQEKMOLEL-UHFFFAOYSA-N
XLogP2.23
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.73
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide (CID 15944957) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1.CN(C)C=O.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide?
The InChIKey is RQXQXYQEKMOLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S.C3H7NO/c1-16(25-11-18-8-19(12-25)10-20(9-18)13-25)26-23(30)15-34-24(31)14-28(3)35(32,33)22-6-4-21(5-7-22)27-17(2)29;1-4(2)3-5/h4-7,16,18-20H,8-15H2,1-3H3,(H,26,30)(H,27,29);3H,1-2H3.
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide has a molecular weight of 578.73 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate;N,N-dimethylformamide is sourced from PubChem (CID 15944957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).