N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

C22H27N7O4S — CID 3854993

IUPACN-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)NC2CCN(C(=O)c3cnccn3)C2C(=O)NCCCC(N)=O)c1
InChIInChI=1S/C22H27N7O4S/c1-34-15-5-2-4-14(12-15)27-22(33)28-16-7-11-29(21(32)17-13-24-9-10-25-17)19(16)20(31)26-8-3-6-18(23)30/h2,4-5,9-10,12-13,16,19H,3,6-8,11H2,1H3,(H2,23,30)(H,26,31)(H2,27,28,33)
InChIKeyGEWFPGAGKDJMHH-UHFFFAOYSA-N
MW485.57 g/mol
LogP0.99
Rot. Bonds9

About N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 3854993) has the molecular formula C22H27N7O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID3854993
Molecular FormulaC22H27N7O4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC NameN-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)NC2CCN(C(=O)c3cnccn3)C2C(=O)NCCCC(N)=O)c1
InChIInChI=1S/C22H27N7O4S/c1-34-15-5-2-4-14(12-15)27-22(33)28-16-7-11-29(21(32)17-13-24-9-10-25-17)19(16)20(31)26-8-3-6-18(23)30/h2,4-5,9-10,12-13,16,19H,3,6-8,11H2,1H3,(H2,23,30)(H,26,31)(H2,27,28,33)
InChIKeyGEWFPGAGKDJMHH-UHFFFAOYSA-N
XLogP0.99
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (CID 3854993) is N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)NC2CCN(C(=O)c3cnccn3)C2C(=O)NCCCC(N)=O)c1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is GEWFPGAGKDJMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4S/c1-34-15-5-2-4-14(12-15)27-22(33)28-16-7-11-29(21(32)17-13-24-9-10-25-17)19(16)20(31)26-8-3-6-18(23)30/h2,4-5,9-10,12-13,16,19H,3,6-8,11H2,1H3,(H2,23,30)(H,26,31)(H2,27,28,33).
What are the key properties of N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3854993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).