N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C26H50N6O4S — CID 143012144

IUPACN-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(C)SC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H50N6O4S/c1-10-11-14-27-20(33)16-28-22(34)18-13-12-15-32(18)23(35)21(26(5,6)7)30-24(36)29-19(25(2,3)4)17-31(8)37-9/h18-19,21H,10-17H2,1-9H3,(H,27,33)(H,28,34)(H2,29,30,36)
InChIKeyLXHUMQIDRMTIQD-UHFFFAOYSA-N
MW542.79 g/mol
LogP2.35
Rot. Bonds12

About N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143012144) has the molecular formula C26H50N6O4S and a molecular weight of 542.79 g/mol. Its IUPAC name is N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143012144
Molecular FormulaC26H50N6O4S
Molecular Weight542.79 g/mol
Exact Mass542.36
IUPAC NameN-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(C)SC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H50N6O4S/c1-10-11-14-27-20(33)16-28-22(34)18-13-12-15-32(18)23(35)21(26(5,6)7)30-24(36)29-19(25(2,3)4)17-31(8)37-9/h18-19,21H,10-17H2,1-9H3,(H,27,33)(H,28,34)(H2,29,30,36)
InChIKeyLXHUMQIDRMTIQD-UHFFFAOYSA-N
XLogP2.35
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.79
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143012144) is N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCCCNC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(C)SC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LXHUMQIDRMTIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N6O4S/c1-10-11-14-27-20(33)16-28-22(34)18-13-12-15-32(18)23(35)21(26(5,6)7)30-24(36)29-19(25(2,3)4)17-31(8)37-9/h18-19,21H,10-17H2,1-9H3,(H,27,33)(H,28,34)(H2,29,30,36).
What are the key properties of N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 542.79 g/mol, XLogP of 2.35, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butylamino)-2-oxoethyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143012144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).